Molecule SMILES: OC1CCC1=O
Rotational constants A, B, C (GHz): 4.87211, 4.14032, 2.44584
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 46.67
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 517.5463
Zero-point vibrational energy (Hartree): 0.095379
Internal energy at 0 K (Hartree): -306.368494
Internal energy at 298.15 K (Hartree): -306.362423
Enthalpy at 298.15 K (Hartree): -306.361478
Free energy at 298.15 K (Hartree): -306.398118
Heat capacity at 298.15 K (cal/mol K): 21.28
Atomization energy at 0 K (kcal/mol): -1161.27443049
Atomization energy at 298.15 K (kcal/mol): -1168.129966315
Atomization enthalpy at 298.15 K (kcal/mol): -1174.649157316
Atomization free energy at 298.15 K (kcal/mol): -1084.476114016