Molecule SMILES: COC1CCC(=O)CO1
Rotational constants A, B, C (GHz): 3.98854, 1.02006, 0.85444
Dipole moment mu (Debye): 2.7454
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1342.7252
Zero-point vibrational energy (Hartree): 0.158623
Internal energy at 0 K (Hartree): -460.179779
Internal energy at 298.15 K (Hartree): -460.170916
Enthalpy at 298.15 K (Hartree): -460.169972
Free energy at 298.15 K (Hartree): -460.213724
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1821.4578241201
Atomization energy at 298.15 K (kcal/mol): -1832.782479043
Atomization enthalpy at 298.15 K (kcal/mol): -1843.451387061
Atomization free energy at 298.15 K (kcal/mol): -1692.991671604