Molecule SMILES: CC12CC1(C)C=CCO2
Rotational constants A, B, C (GHz): 2.33892, 1.81982, 1.24997
Dipole moment mu (Debye): 0.9431
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1088.9579
Zero-point vibrational energy (Hartree): 0.181975
Internal energy at 0 K (Hartree): -387.087255
Internal energy at 298.15 K (Hartree): -387.078483
Enthalpy at 298.15 K (Hartree): -387.077539
Free energy at 298.15 K (Hartree): -387.119885
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2036.4072670161
Atomization energy at 298.15 K (kcal/mol): -2049.5673857641
Atomization enthalpy at 298.15 K (kcal/mol): -2061.422285792
Atomization free energy at 298.15 K (kcal/mol): -1894.2570257371