Molecule SMILES: OC12CC=C3CC1C23O
Rotational constants A, B, C (GHz): 2.33702, 1.96882, 1.55963
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 924.8737
Zero-point vibrational energy (Hartree): 0.134684
Internal energy at 0 K (Hartree): -421.710422
Internal energy at 298.15 K (Hartree): -421.702657
Enthalpy at 298.15 K (Hartree): -421.701713
Free energy at 298.15 K (Hartree): -421.741922
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1663.9505550841
Atomization energy at 298.15 K (kcal/mol): -1674.1877369101
Atomization enthalpy at 298.15 K (kcal/mol): -1683.670652918
Atomization free energy at 298.15 K (kcal/mol): -1547.577128507