Molecule SMILES: CC(=O)OC1(CC1)CO
Rotational constants A, B, C (GHz): 2.30842, 1.24907, 1.05133
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1249.9839
Zero-point vibrational energy (Hartree): 0.156097
Internal energy at 0 K (Hartree): -460.179644
Internal energy at 298.15 K (Hartree): -460.169571
Enthalpy at 298.15 K (Hartree): -460.168627
Free energy at 298.15 K (Hartree): -460.215545
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1821.3731104051
Atomization energy at 298.15 K (kcal/mol): -1831.938479438
Atomization enthalpy at 298.15 K (kcal/mol): -1842.607387456
Atomization free energy at 298.15 K (kcal/mol): -1694.1343654931