Molecule SMILES: COC1C=C(C)C2CC12
Rotational constants A, B, C (GHz): 2.85603, 1.25427, 0.97669
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1292.6356
Zero-point vibrational energy (Hartree): 0.182196
Internal energy at 0 K (Hartree): -387.08077
Internal energy at 298.15 K (Hartree): -387.07174
Enthalpy at 298.15 K (Hartree): -387.070796
Free energy at 298.15 K (Hartree): -387.114562
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -2032.337871151
Atomization energy at 298.15 K (kcal/mol): -2045.3360925771
Atomization enthalpy at 298.15 K (kcal/mol): -2057.190992605
Atomization free energy at 298.15 K (kcal/mol): -1890.9167953301