Molecule SMILES: CC1C2C=C3COC3C12
Rotational constants A, B, C (GHz): 2.82189, 1.64583, 1.50388
Dipole moment mu (Debye): 1.3646
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 979.3593
Zero-point vibrational energy (Hartree): 0.160709
Internal energy at 0 K (Hartree): -385.837132
Internal energy at 298.15 K (Hartree): -385.829603
Enthalpy at 298.15 K (Hartree): -385.828659
Free energy at 298.15 K (Hartree): -385.868899
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1879.7954533231
Atomization energy at 298.15 K (kcal/mol): -1891.9584602701
Atomization enthalpy at 298.15 K (kcal/mol): -1902.627368288
Atomization free energy at 298.15 K (kcal/mol): -1750.4746335491