Molecule SMILES: CN(C=O)C1CC1O
Rotational constants A, B, C (GHz): 3.66965, 1.42074, 1.22702
Dipole moment mu (Debye): 4.7265
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1016.9236
Zero-point vibrational energy (Hartree): 0.141097
Internal energy at 0 K (Hartree): -400.995181
Internal energy at 298.15 K (Hartree): -400.986559
Enthalpy at 298.15 K (Hartree): -400.985615
Free energy at 298.15 K (Hartree): -401.02843
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1597.540650105
Atomization energy at 298.15 K (kcal/mol): -1607.2388017
Atomization enthalpy at 298.15 K (kcal/mol): -1616.722345217
Atomization free energy at 298.15 K (kcal/mol): -1484.398267369