Molecule SMILES: COC1CC2C(CO)C12
Rotational constants A, B, C (GHz): 2.53962, 1.17224, 0.9853
Dipole moment mu (Debye): 1.3643
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1306.2444
Zero-point vibrational energy (Hartree): 0.181845
Internal energy at 0 K (Hartree): -424.174556
Internal energy at 298.15 K (Hartree): -424.165103
Enthalpy at 298.15 K (Hartree): -424.164159
Free energy at 298.15 K (Hartree): -424.209356
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1954.5135774621
Atomization energy at 298.15 K (kcal/mol): -1967.245735072
Atomization enthalpy at 298.15 K (kcal/mol): -1979.1006351
Atomization free energy at 298.15 K (kcal/mol): -1813.469007041