Molecule SMILES: CC1C=CCC2OC12C
Rotational constants A, B, C (GHz): 2.22675, 1.82848, 1.22023
Dipole moment mu (Debye): 1.6826
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1108.4594
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -387.101985
Internal energy at 298.15 K (Hartree): -387.093284
Enthalpy at 298.15 K (Hartree): -387.09234
Free energy at 298.15 K (Hartree): -387.134892
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -2045.6504745861
Atomization energy at 298.15 K (kcal/mol): -2058.8551464731
Atomization enthalpy at 298.15 K (kcal/mol): -2070.710046501
Atomization free energy at 298.15 K (kcal/mol): -1903.6740533001