Molecule SMILES: OC1CCC(C=O)C1O
Rotational constants A, B, C (GHz): 3.1694, 1.12297, 0.93746
Dipole moment mu (Debye): 3.1219
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1254.2059
Zero-point vibrational energy (Hartree): 0.158835
Internal energy at 0 K (Hartree): -460.177169
Internal energy at 298.15 K (Hartree): -460.167875
Enthalpy at 298.15 K (Hartree): -460.16693
Free energy at 298.15 K (Hartree): -460.212612
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1819.8200256301
Atomization energy at 298.15 K (kcal/mol): -1830.874224174
Atomization enthalpy at 298.15 K (kcal/mol): -1841.542504683
Atomization free energy at 298.15 K (kcal/mol): -1692.293881596