Molecule SMILES: CC1C2COCC1C=C2
Rotational constants A, B, C (GHz): 2.15571, 1.88968, 1.73136
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 973.2081
Zero-point vibrational energy (Hartree): 0.185702
Internal energy at 0 K (Hartree): -387.096978
Internal energy at 298.15 K (Hartree): -387.089506
Enthalpy at 298.15 K (Hartree): -387.088562
Free energy at 298.15 K (Hartree): -387.128289
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -2042.508537023
Atomization energy at 298.15 K (kcal/mol): -2056.484417471
Atomization enthalpy at 298.15 K (kcal/mol): -2068.339317499
Atomization free energy at 298.15 K (kcal/mol): -1899.530611373