Molecule SMILES: CC12OC1C1(CC1)C=C2
Rotational constants A, B, C (GHz): 3.63238, 1.31227, 1.17967
Dipole moment mu (Debye): 1.848
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1123.0755
Zero-point vibrational energy (Hartree): 0.158845
Internal energy at 0 K (Hartree): -385.871975
Internal energy at 298.15 K (Hartree): -385.864003
Enthalpy at 298.15 K (Hartree): -385.863059
Free energy at 298.15 K (Hartree): -385.904042
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1901.6597494101
Atomization energy at 298.15 K (kcal/mol): -1913.5447698701
Atomization enthalpy at 298.15 K (kcal/mol): -1924.213677888
Atomization free energy at 298.15 K (kcal/mol): -1772.527182336