Molecule SMILES: CC1CC(C)C1NC=O
Rotational constants A, B, C (GHz): 2.334, 1.12827, 0.96012
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1361.2607
Zero-point vibrational energy (Hartree): 0.193827
Internal energy at 0 K (Hartree): -404.373417
Internal energy at 298.15 K (Hartree): -404.363464
Enthalpy at 298.15 K (Hartree): -404.36252
Free energy at 298.15 K (Hartree): -404.409107
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2067.0297062161
Atomization energy at 298.15 K (kcal/mol): -2080.3366620701
Atomization enthalpy at 298.15 K (kcal/mol): -2092.784558103
Atomization free energy at 298.15 K (kcal/mol): -1919.8060546721