Molecule SMILES: CC1C2COC1C(C)=C2
Rotational constants A, B, C (GHz): 2.91713, 1.42243, 1.37205
Dipole moment mu (Debye): 1.3361
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1093.1674
Zero-point vibrational energy (Hartree): 0.183842
Internal energy at 0 K (Hartree): -387.100585
Internal energy at 298.15 K (Hartree): -387.092391
Enthalpy at 298.15 K (Hartree): -387.091446
Free energy at 298.15 K (Hartree): -387.132805
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -2044.7719619861
Atomization energy at 298.15 K (kcal/mol): -2058.2947809361
Atomization enthalpy at 298.15 K (kcal/mol): -2070.149053455
Atomization free energy at 298.15 K (kcal/mol): -1902.3644420171