Molecule SMILES: COC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.59896, 1.00693, 0.91265
Dipole moment mu (Debye): 1.8148
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1285.4738
Zero-point vibrational energy (Hartree): 0.135091
Internal energy at 0 K (Hartree): -458.914789
Internal energy at 298.15 K (Hartree): -458.906494
Enthalpy at 298.15 K (Hartree): -458.90555
Free energy at 298.15 K (Hartree): -458.949513
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1655.5168341241
Atomization energy at 298.15 K (kcal/mol): -1665.420808671
Atomization enthalpy at 298.15 K (kcal/mol): -1674.903724679
Atomization free energy at 298.15 K (kcal/mol): -1540.9104728911