Molecule SMILES: OC12CC1COCC=C2
Rotational constants A, B, C (GHz): 2.73183, 1.56901, 1.1659
Dipole moment mu (Debye): 0.7945
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1083.4278
Zero-point vibrational energy (Hartree): 0.159894
Internal energy at 0 K (Hartree): -423.004828
Internal energy at 298.15 K (Hartree): -422.996793
Enthalpy at 298.15 K (Hartree): -422.995849
Free energy at 298.15 K (Hartree): -423.037152
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1848.350349824
Atomization energy at 298.15 K (kcal/mol): -1860.195209708
Atomization enthalpy at 298.15 K (kcal/mol): -1870.864117726
Atomization free energy at 298.15 K (kcal/mol): -1719.1230288911