Molecule SMILES: CC1C=CC2OCC12C
Rotational constants A, B, C (GHz): 2.17796, 1.785, 1.37847
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1064.0387
Zero-point vibrational energy (Hartree): 0.182993
Internal energy at 0 K (Hartree): -387.088498
Internal energy at 298.15 K (Hartree): -387.080012
Enthalpy at 298.15 K (Hartree): -387.079068
Free energy at 298.15 K (Hartree): -387.121173
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -2037.1872607031
Atomization energy at 298.15 K (kcal/mol): -2050.5268470251
Atomization enthalpy at 298.15 K (kcal/mol): -2062.381747053
Atomization free energy at 298.15 K (kcal/mol): -1895.0652573291