Molecule SMILES: CC12OCC=C3CC1C23
Rotational constants A, B, C (GHz): 2.5591, 2.13844, 1.3866
Dipole moment mu (Debye): 0.8942
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 964.295
Zero-point vibrational energy (Hartree): 0.159948
Internal energy at 0 K (Hartree): -385.814749
Internal energy at 298.15 K (Hartree): -385.807442
Enthalpy at 298.15 K (Hartree): -385.806498
Free energy at 298.15 K (Hartree): -385.845846
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1865.7499193761
Atomization energy at 298.15 K (kcal/mol): -1878.052233321
Atomization enthalpy at 298.15 K (kcal/mol): -1888.721141339
Atomization free energy at 298.15 K (kcal/mol): -1736.008668572