Molecule SMILES: CC1(CCC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.24523, 1.47563, 1.19682
Dipole moment mu (Debye): 5.4951
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1133.3395
Zero-point vibrational energy (Hartree): 0.17146
Internal energy at 0 K (Hartree): -440.311513
Internal energy at 298.15 K (Hartree): -440.302345
Enthalpy at 298.15 K (Hartree): -440.301401
Free energy at 298.15 K (Hartree): -440.345046
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1891.8511562311
Atomization energy at 298.15 K (kcal/mol): -1903.8729736531
Atomization enthalpy at 298.15 K (kcal/mol): -1915.134877676
Atomization free energy at 298.15 K (kcal/mol): -1756.3889058741