Molecule SMILES: CC1C2OC1(C)C=C2C
Rotational constants A, B, C (GHz): 2.7779, 1.43157, 1.15248
Dipole moment mu (Debye): 1.7402
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1179.2462
Zero-point vibrational energy (Hartree): 0.180784
Internal energy at 0 K (Hartree): -387.064393
Internal energy at 298.15 K (Hartree): -387.055329
Enthalpy at 298.15 K (Hartree): -387.054384
Free energy at 298.15 K (Hartree): -387.097397
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -2022.061156258
Atomization energy at 298.15 K (kcal/mol): -2035.038042378
Atomization enthalpy at 298.15 K (kcal/mol): -2046.892314897
Atomization free energy at 298.15 K (kcal/mol): -1880.145603345