Molecule SMILES: CC1C2OC2C(C)=C1C
Rotational constants A, B, C (GHz): 2.11618, 1.79717, 1.09534
Dipole moment mu (Debye): 1.8888
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1176.8864
Zero-point vibrational energy (Hartree): 0.181262
Internal energy at 0 K (Hartree): -387.096828
Internal energy at 298.15 K (Hartree): -387.087535
Enthalpy at 298.15 K (Hartree): -387.086591
Free energy at 298.15 K (Hartree): -387.130388
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2042.4144106731
Atomization energy at 298.15 K (kcal/mol): -2055.247597232
Atomization enthalpy at 298.15 K (kcal/mol): -2067.10249726
Atomization free energy at 298.15 K (kcal/mol): -1900.847752764