Molecule SMILES: CC1C2COC2C=C1C
Rotational constants A, B, C (GHz): 2.64118, 1.52264, 1.12465
Dipole moment mu (Debye): 2.291
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1156.0228
Zero-point vibrational energy (Hartree): 0.183243
Internal energy at 0 K (Hartree): -387.091688
Internal energy at 298.15 K (Hartree): -387.083124
Enthalpy at 298.15 K (Hartree): -387.08218
Free energy at 298.15 K (Hartree): -387.124777
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -2039.189014413
Atomization energy at 298.15 K (kcal/mol): -2052.4796550331
Atomization enthalpy at 298.15 K (kcal/mol): -2064.334555061
Atomization free energy at 298.15 K (kcal/mol): -1897.326799765