Molecule SMILES: O=CCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 3.33972, 0.81915, 0.69367
Dipole moment mu (Debye): 3.8282
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1583.1497
Zero-point vibrational energy (Hartree): 0.145146
Internal energy at 0 K (Hartree): -439.075778
Internal energy at 298.15 K (Hartree): -439.066159
Enthalpy at 298.15 K (Hartree): -439.065215
Free energy at 298.15 K (Hartree): -439.112563
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1744.2679420301
Atomization energy at 298.15 K (kcal/mol): -1754.2296474051
Atomization enthalpy at 298.15 K (kcal/mol): -1764.305559418
Atomization free energy at 298.15 K (kcal/mol): -1624.2173127131