Molecule SMILES: CC(NC=O)C1CC1C
Rotational constants A, B, C (GHz): 2.01361, 1.33502, 0.92647
Dipole moment mu (Debye): 3.5325
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1348.9492
Zero-point vibrational energy (Hartree): 0.192918
Internal energy at 0 K (Hartree): -404.370729
Internal energy at 298.15 K (Hartree): -404.360315
Enthalpy at 298.15 K (Hartree): -404.359371
Free energy at 298.15 K (Hartree): -404.406984
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -2065.342962024
Atomization energy at 298.15 K (kcal/mol): -2078.360636229
Atomization enthalpy at 298.15 K (kcal/mol): -2090.808532262
Atomization free energy at 298.15 K (kcal/mol): -1918.473853065