Molecule SMILES: CC1C2C=CC1(C)C2O
Rotational constants A, B, C (GHz): 2.0866, 1.66419, 1.53485
Dipole moment mu (Debye): 1.2199
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1056.8125
Zero-point vibrational energy (Hartree): 0.181786
Internal energy at 0 K (Hartree): -387.064162
Internal energy at 298.15 K (Hartree): -387.055314
Enthalpy at 298.15 K (Hartree): -387.05437
Free energy at 298.15 K (Hartree): -387.096698
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2021.9162016791
Atomization energy at 298.15 K (kcal/mol): -2035.0286297431
Atomization enthalpy at 298.15 K (kcal/mol): -2046.883529771
Atomization free energy at 298.15 K (kcal/mol): -1879.7069745541