Molecule SMILES: CCN1CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.0148, 1.05158, 0.89795
Dipole moment mu (Debye): 3.3575
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1383.0384
Zero-point vibrational energy (Hartree): 0.180997
Internal energy at 0 K (Hartree): -420.424775
Internal energy at 298.15 K (Hartree): -420.414512
Enthalpy at 298.15 K (Hartree): -420.413568
Free energy at 298.15 K (Hartree): -420.459974
Heat capacity at 298.15 K (cal/mol K): 37.851
Atomization energy at 0 K (kcal/mol): -1950.6531420941
Atomization energy at 298.15 K (kcal/mol): -1962.8763899051
Atomization enthalpy at 298.15 K (kcal/mol): -1974.731289933
Atomization free energy at 298.15 K (kcal/mol): -1809.498757598