Molecule SMILES: CCC12CC(OC)C1O2
Rotational constants A, B, C (GHz): 4.35801, 0.89273, 0.83496
Dipole moment mu (Debye): 2.6501
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1483.2098
Zero-point vibrational energy (Hartree): 0.18028
Internal energy at 0 K (Hartree): -424.182539
Internal energy at 298.15 K (Hartree): -424.172908
Enthalpy at 298.15 K (Hartree): -424.171964
Free energy at 298.15 K (Hartree): -424.217376
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1959.5229818091
Atomization energy at 298.15 K (kcal/mol): -1972.1434428171
Atomization enthalpy at 298.15 K (kcal/mol): -1983.998342845
Atomization free energy at 298.15 K (kcal/mol): -1818.5016292211