Molecule SMILES: CC1=CC2OCC=C2C1
Rotational constants A, B, C (GHz): 4.09987, 1.21868, 1.01196
Dipole moment mu (Debye): 1.9638
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1207.5176
Zero-point vibrational energy (Hartree): 0.160318
Internal energy at 0 K (Hartree): -385.902019
Internal energy at 298.15 K (Hartree): -385.894206
Enthalpy at 298.15 K (Hartree): -385.893262
Free energy at 298.15 K (Hartree): -385.934242
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1920.512629806
Atomization energy at 298.15 K (kcal/mol): -1932.4974241971
Atomization enthalpy at 298.15 K (kcal/mol): -1943.166332215
Atomization free energy at 298.15 K (kcal/mol): -1791.477954136