Molecule SMILES: COC1C2CC=C(C)C12
Rotational constants A, B, C (GHz): 2.1357, 1.62321, 1.2235
Dipole moment mu (Debye): 1.0984
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1150.2088
Zero-point vibrational energy (Hartree): 0.182216
Internal energy at 0 K (Hartree): -387.081943
Internal energy at 298.15 K (Hartree): -387.07295
Enthalpy at 298.15 K (Hartree): -387.072006
Free energy at 298.15 K (Hartree): -387.115567
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -2033.0739392081
Atomization energy at 298.15 K (kcal/mol): -2046.0953784671
Atomization enthalpy at 298.15 K (kcal/mol): -2057.950278495
Atomization free energy at 298.15 K (kcal/mol): -1891.547441875