Molecule SMILES: CC(O)C1N2CC2C1=O
Rotational constants A, B, C (GHz): 2.46505, 1.45971, 1.02876
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1168.3339
Zero-point vibrational energy (Hartree): 0.145963
Internal energy at 0 K (Hartree): -439.047847
Internal energy at 298.15 K (Hartree): -439.038934
Enthalpy at 298.15 K (Hartree): -439.037989
Free energy at 298.15 K (Hartree): -439.081939
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1726.740988151
Atomization energy at 298.15 K (kcal/mol): -1737.1457148801
Atomization enthalpy at 298.15 K (kcal/mol): -1747.220999384
Atomization free energy at 298.15 K (kcal/mol): -1605.000477097