Molecule SMILES: CC(NC=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.16386, 1.27019, 1.04446
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1289.9807
Zero-point vibrational energy (Hartree): 0.192898
Internal energy at 0 K (Hartree): -404.372355
Internal energy at 298.15 K (Hartree): -404.362141
Enthalpy at 298.15 K (Hartree): -404.361197
Free energy at 298.15 K (Hartree): -404.407609
Heat capacity at 298.15 K (cal/mol K): 37.836
Atomization energy at 0 K (kcal/mol): -2066.3632916581
Atomization energy at 298.15 K (kcal/mol): -2079.506467663
Atomization enthalpy at 298.15 K (kcal/mol): -2091.954363696
Atomization free energy at 298.15 K (kcal/mol): -1918.86604619