Molecule SMILES: CC1CC(C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.46059, 1.10189, 1.04235
Dipole moment mu (Debye): 6.0269
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1233.2845
Zero-point vibrational energy (Hartree): 0.1733
Internal energy at 0 K (Hartree): -440.333911
Internal energy at 298.15 K (Hartree): -440.325458
Enthalpy at 298.15 K (Hartree): -440.324514
Free energy at 298.15 K (Hartree): -440.367348
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1905.9061028131
Atomization energy at 298.15 K (kcal/mol): -1918.3765891701
Atomization enthalpy at 298.15 K (kcal/mol): -1929.638493193
Atomization free energy at 298.15 K (kcal/mol): -1770.383611592