Molecule SMILES: CC1(C)C=CC2CC1O2
Rotational constants A, B, C (GHz): 2.65924, 1.587, 1.54358
Dipole moment mu (Debye): 1.6191
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1021.5761
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -387.082205
Internal energy at 298.15 K (Hartree): -387.074128
Enthalpy at 298.15 K (Hartree): -387.073184
Free energy at 298.15 K (Hartree): -387.113991
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -2033.2383465661
Atomization energy at 298.15 K (kcal/mol): -2046.8345840691
Atomization enthalpy at 298.15 K (kcal/mol): -2058.689484097
Atomization free energy at 298.15 K (kcal/mol): -1890.5584876911