Molecule SMILES: CC1OC2(C)CC1C=C2
Rotational constants A, B, C (GHz): 2.75737, 1.63398, 1.4344
Dipole moment mu (Debye): 1.2331
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1039.0912
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -387.104083
Internal energy at 298.15 K (Hartree): -387.096062
Enthalpy at 298.15 K (Hartree): -387.095118
Free energy at 298.15 K (Hartree): -387.135844
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -2046.9669884681
Atomization energy at 298.15 K (kcal/mol): -2060.598366475
Atomization enthalpy at 298.15 K (kcal/mol): -2072.453266503
Atomization free energy at 298.15 K (kcal/mol): -1904.271441868