Molecule SMILES: CC1=CC2C3C1OC23C
Rotational constants A, B, C (GHz): 3.91385, 1.36016, 1.2312
Dipole moment mu (Debye): 1.2261
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1093.3578
Zero-point vibrational energy (Hartree): 0.1588
Internal energy at 0 K (Hartree): -385.861125
Internal energy at 298.15 K (Hartree): -385.853165
Enthalpy at 298.15 K (Hartree): -385.852221
Free energy at 298.15 K (Hartree): -385.893119
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1894.8512767601
Atomization energy at 298.15 K (kcal/mol): -1906.7438273281
Atomization enthalpy at 298.15 K (kcal/mol): -1917.412735346
Atomization free energy at 298.15 K (kcal/mol): -1765.6729015291