Molecule SMILES: CC1C2C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.61952, 1.75852, 1.49821
Dipole moment mu (Debye): 0.6993
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 969.7632
Zero-point vibrational energy (Hartree): 0.161256
Internal energy at 0 K (Hartree): -423.02059
Internal energy at 298.15 K (Hartree): -423.013231
Enthalpy at 298.15 K (Hartree): -423.012287
Free energy at 298.15 K (Hartree): -423.051932
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1858.2411466821
Atomization energy at 298.15 K (kcal/mol): -1870.5102026501
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1791106681
Atomization free energy at 298.15 K (kcal/mol): -1728.3976119111