Molecule SMILES: OC1CCC(O)C1=O
Rotational constants A, B, C (GHz): 3.12361, 1.97762, 1.35112
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 895.9391
Zero-point vibrational energy (Hartree): 0.130317
Internal energy at 0 K (Hartree): -420.899178
Internal energy at 298.15 K (Hartree): -420.891438
Enthalpy at 298.15 K (Hartree): -420.890494
Free energy at 298.15 K (Hartree): -420.931594
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1549.5688420731
Atomization energy at 298.15 K (kcal/mol): -1558.931903862
Atomization enthalpy at 298.15 K (kcal/mol): -1567.822451374
Atomization free energy at 298.15 K (kcal/mol): -1442.6413084731