Molecule SMILES: OC(C=O)C1CCC1O
Rotational constants A, B, C (GHz): 2.94774, 1.17994, 1.03099
Dipole moment mu (Debye): 1.7618
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1204.1405
Zero-point vibrational energy (Hartree): 0.158189
Internal energy at 0 K (Hartree): -460.158388
Internal energy at 298.15 K (Hartree): -460.149452
Enthalpy at 298.15 K (Hartree): -460.148508
Free energy at 298.15 K (Hartree): -460.192314
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1808.0347791011
Atomization energy at 298.15 K (kcal/mol): -1819.313625867
Atomization enthalpy at 298.15 K (kcal/mol): -1829.982533885
Atomization free energy at 298.15 K (kcal/mol): -1679.5567039141