Molecule SMILES: COC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.92087, 1.6386, 1.38169
Dipole moment mu (Debye): 1.1423
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1011.202
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -385.827121
Internal energy at 298.15 K (Hartree): -385.819584
Enthalpy at 298.15 K (Hartree): -385.81864
Free energy at 298.15 K (Hartree): -385.859168
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1873.513460724
Atomization energy at 298.15 K (kcal/mol): -1885.671447599
Atomization enthalpy at 298.15 K (kcal/mol): -1896.340355617
Atomization free energy at 298.15 K (kcal/mol): -1744.36834347