Molecule SMILES: CC(C)C1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.37644, 1.18598, 0.93702
Dipole moment mu (Debye): 3.7595
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1359.8386
Zero-point vibrational energy (Hartree): 0.191769
Internal energy at 0 K (Hartree): -404.355926
Internal energy at 298.15 K (Hartree): -404.345422
Enthalpy at 298.15 K (Hartree): -404.344478
Free energy at 298.15 K (Hartree): -404.39139
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -2056.0539462971
Atomization energy at 298.15 K (kcal/mol): -2069.0151446921
Atomization enthalpy at 298.15 K (kcal/mol): -2081.463040725
Atomization free energy at 298.15 K (kcal/mol): -1908.6884777191