Molecule SMILES: CC1C2CC1(O)C=C2C
Rotational constants A, B, C (GHz): 2.71361, 1.41039, 1.14953
Dipole moment mu (Debye): 1.3057
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1174.4414
Zero-point vibrational energy (Hartree): 0.181549
Internal energy at 0 K (Hartree): -387.067232
Internal energy at 298.15 K (Hartree): -387.058239
Enthalpy at 298.15 K (Hartree): -387.057295
Free energy at 298.15 K (Hartree): -387.100146
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -2023.842654309
Atomization energy at 298.15 K (kcal/mol): -2036.8640935681
Atomization enthalpy at 298.15 K (kcal/mol): -2048.718993596
Atomization free energy at 298.15 K (kcal/mol): -1881.8706255861