Molecule SMILES: CC12CC=CC1OCO2
Rotational constants A, B, C (GHz): 2.23859, 2.00896, 1.48783
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 972.5521
Zero-point vibrational energy (Hartree): 0.160662
Internal energy at 0 K (Hartree): -423.046232
Internal energy at 298.15 K (Hartree): -423.038573
Enthalpy at 298.15 K (Hartree): -423.037629
Free energy at 298.15 K (Hartree): -423.07839
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1874.33173246
Atomization energy at 298.15 K (kcal/mol): -1886.4125357281
Atomization enthalpy at 298.15 K (kcal/mol): -1897.081443746
Atomization free energy at 298.15 K (kcal/mol): -1745.0002450331