Molecule SMILES: COC1CC(=O)CC1O
Rotational constants A, B, C (GHz): 3.20505, 1.12382, 0.95725
Dipole moment mu (Debye): 4.2009
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1262.5014
Zero-point vibrational energy (Hartree): 0.158069
Internal energy at 0 K (Hartree): -460.183226
Internal energy at 298.15 K (Hartree): -460.174166
Enthalpy at 298.15 K (Hartree): -460.173222
Free energy at 298.15 K (Hartree): -460.217456
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1823.6208476431
Atomization energy at 298.15 K (kcal/mol): -1834.8218832931
Atomization enthalpy at 298.15 K (kcal/mol): -1845.4907913111
Atomization free energy at 298.15 K (kcal/mol): -1695.333535192