Molecule SMILES: CC1=CC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 3.11335, 1.54792, 1.37033
Dipole moment mu (Debye): 1.6909
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1024.2178
Zero-point vibrational energy (Hartree): 0.161068
Internal energy at 0 K (Hartree): -385.900461
Internal energy at 298.15 K (Hartree): -385.893144
Enthalpy at 298.15 K (Hartree): -385.892199
Free energy at 298.15 K (Hartree): -385.931823
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1919.5349707841
Atomization energy at 298.15 K (kcal/mol): -1931.8310096391
Atomization enthalpy at 298.15 K (kcal/mol): -1942.499290148
Atomization free energy at 298.15 K (kcal/mol): -1789.9600098651