Molecule SMILES: OC1CCC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.2065, 1.19554, 0.92916
Dipole moment mu (Debye): 2.1198
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1228.167
Zero-point vibrational energy (Hartree): 0.149748
Internal energy at 0 K (Hartree): -439.128195
Internal energy at 298.15 K (Hartree): -439.119926
Enthalpy at 298.15 K (Hartree): -439.118982
Free energy at 298.15 K (Hartree): -439.161206
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1777.1600812831
Atomization energy at 298.15 K (kcal/mol): -1787.9689238081
Atomization enthalpy at 298.15 K (kcal/mol): -1798.0448358211
Atomization free energy at 298.15 K (kcal/mol): -1654.7412330001