Molecule SMILES: CC1=CC2OCC3C2C13
Rotational constants A, B, C (GHz): 3.04917, 1.62349, 1.45984
Dipole moment mu (Debye): 1.8466
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 987.4649
Zero-point vibrational energy (Hartree): 0.161837
Internal energy at 0 K (Hartree): -385.890038
Internal energy at 298.15 K (Hartree): -385.882967
Enthalpy at 298.15 K (Hartree): -385.882022
Free energy at 298.15 K (Hartree): -385.92124
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1912.9944444771
Atomization energy at 298.15 K (kcal/mol): -1925.4448505461
Atomization enthalpy at 298.15 K (kcal/mol): -1936.113131055
Atomization free energy at 298.15 K (kcal/mol): -1783.3190821181