Molecule SMILES: OC1(CC1)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.42633, 1.13192, 0.97421
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1241.4486
Zero-point vibrational energy (Hartree): 0.146955
Internal energy at 0 K (Hartree): -439.058924
Internal energy at 298.15 K (Hartree): -439.050159
Enthalpy at 298.15 K (Hartree): -439.049215
Free energy at 298.15 K (Hartree): -439.092811
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1733.6919053441
Atomization energy at 298.15 K (kcal/mol): -1744.189503405
Atomization enthalpy at 298.15 K (kcal/mol): -1754.265415418
Atomization free energy at 298.15 K (kcal/mol): -1611.8227549451