Molecule SMILES: CC1(C)CC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.40117, 1.42261, 1.10102
Dipole moment mu (Debye): 5.3526
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1177.5994
Zero-point vibrational energy (Hartree): 0.169855
Internal energy at 0 K (Hartree): -440.317444
Internal energy at 298.15 K (Hartree): -440.30784
Enthalpy at 298.15 K (Hartree): -440.306896
Free energy at 298.15 K (Hartree): -440.351313
Heat capacity at 298.15 K (cal/mol K): 36.738
Atomization energy at 0 K (kcal/mol): -1895.5729121101
Atomization energy at 298.15 K (kcal/mol): -1907.3211356081
Atomization enthalpy at 298.15 K (kcal/mol): -1918.583039631
Atomization free energy at 298.15 K (kcal/mol): -1760.3215047771