Molecule SMILES: CC1C2CCOC1CO2
Rotational constants A, B, C (GHz): 2.11724, 1.86114, 1.72206
Dipole moment mu (Debye): 0.8266
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 979.3093
Zero-point vibrational energy (Hartree): 0.18577
Internal energy at 0 K (Hartree): -424.23892
Internal energy at 298.15 K (Hartree): -424.231335
Enthalpy at 298.15 K (Hartree): -424.230391
Free energy at 298.15 K (Hartree): -424.270453
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1994.9025667381
Atomization energy at 298.15 K (kcal/mol): -2008.8069111601
Atomization enthalpy at 298.15 K (kcal/mol): -2020.661811188
Atomization free energy at 298.15 K (kcal/mol): -1851.807924414