Molecule SMILES: CC12OCC=C1C1CC21
Rotational constants A, B, C (GHz): 3.0174, 1.73066, 1.35325
Dipole moment mu (Debye): 1.3717
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 997.6516
Zero-point vibrational energy (Hartree): 0.159646
Internal energy at 0 K (Hartree): -385.836299
Internal energy at 298.15 K (Hartree): -385.828703
Enthalpy at 298.15 K (Hartree): -385.827759
Free energy at 298.15 K (Hartree): -385.867817
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1879.272738326
Atomization energy at 298.15 K (kcal/mol): -1891.39370217
Atomization enthalpy at 298.15 K (kcal/mol): -1902.062610188
Atomization free energy at 298.15 K (kcal/mol): -1749.795668811