Molecule SMILES: OC1CCC1NC=O
Rotational constants A, B, C (GHz): 4.10368, 1.30239, 1.11981
Dipole moment mu (Debye): 4.3551
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1071.1928
Zero-point vibrational energy (Hartree): 0.142338
Internal energy at 0 K (Hartree): -401.011096
Internal energy at 298.15 K (Hartree): -401.002909
Enthalpy at 298.15 K (Hartree): -401.001965
Free energy at 298.15 K (Hartree): -401.044265
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1607.5274558401
Atomization energy at 298.15 K (kcal/mol): -1617.4985738501
Atomization enthalpy at 298.15 K (kcal/mol): -1626.982117367
Atomization free energy at 298.15 K (kcal/mol): -1494.3348723841