Molecule SMILES: CC12OCC3=CCC1C23
Rotational constants A, B, C (GHz): 2.76114, 1.98573, 1.41986
Dipole moment mu (Debye): 0.8797
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 961.0854
Zero-point vibrational energy (Hartree): 0.160574
Internal energy at 0 K (Hartree): -385.839717
Internal energy at 298.15 K (Hartree): -385.832499
Enthalpy at 298.15 K (Hartree): -385.831554
Free energy at 298.15 K (Hartree): -385.870799
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1881.4175640881
Atomization energy at 298.15 K (kcal/mol): -1893.775726334
Atomization enthalpy at 298.15 K (kcal/mol): -1904.444006843
Atomization free energy at 298.15 K (kcal/mol): -1751.666900649