Molecule SMILES: CC(NC(C)=O)C1CC1
Rotational constants A, B, C (GHz): 3.47375, 0.84966, 0.76988
Dipole moment mu (Debye): 3.4755
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1580.2286
Zero-point vibrational energy (Hartree): 0.192698
Internal energy at 0 K (Hartree): -404.377282
Internal energy at 298.15 K (Hartree): -404.366656
Enthalpy at 298.15 K (Hartree): -404.365712
Free energy at 298.15 K (Hartree): -404.414793
Heat capacity at 298.15 K (cal/mol K): 37.909
Atomization energy at 0 K (kcal/mol): -2069.455028501
Atomization energy at 298.15 K (kcal/mol): -2082.339670798
Atomization enthalpy at 298.15 K (kcal/mol): -2094.787566831
Atomization free energy at 298.15 K (kcal/mol): -1923.374070846