Molecule SMILES: CC(NC=O)C1CC1O
Rotational constants A, B, C (GHz): 2.51144, 1.10829, 0.89008
Dipole moment mu (Debye): 4.2725
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1356.4771
Zero-point vibrational energy (Hartree): 0.169357
Internal energy at 0 K (Hartree): -440.293265
Internal energy at 298.15 K (Hartree): -440.283214
Enthalpy at 298.15 K (Hartree): -440.28227
Free energy at 298.15 K (Hartree): -440.329361
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1880.4003719991
Atomization energy at 298.15 K (kcal/mol): -1891.868098974
Atomization enthalpy at 298.15 K (kcal/mol): -1903.130002997
Atomization free energy at 298.15 K (kcal/mol): -1746.546427209