Molecule SMILES: O=CCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 3.29126, 1.09687, 1.02648
Dipole moment mu (Debye): 3.0349
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1181.7666
Zero-point vibrational energy (Hartree): 0.12278
Internal energy at 0 K (Hartree): -437.854574
Internal energy at 298.15 K (Hartree): -437.846427
Enthalpy at 298.15 K (Hartree): -437.845482
Free energy at 298.15 K (Hartree): -437.88857
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1605.8030611081
Atomization energy at 298.15 K (kcal/mol): -1614.9113542431
Atomization enthalpy at 298.15 K (kcal/mol): -1623.800646737
Atomization free energy at 298.15 K (kcal/mol): -1497.373270962