Molecule SMILES: COC1(C)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.05244, 1.49434, 1.30978
Dipole moment mu (Debye): 1.0435
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1072.9766
Zero-point vibrational energy (Hartree): 0.182285
Internal energy at 0 K (Hartree): -387.044987
Internal energy at 298.15 K (Hartree): -387.036515
Enthalpy at 298.15 K (Hartree): -387.035571
Free energy at 298.15 K (Hartree): -387.077633
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -2009.883716604
Atomization energy at 298.15 K (kcal/mol): -2023.2320880521
Atomization enthalpy at 298.15 K (kcal/mol): -2035.08698808
Atomization free energy at 298.15 K (kcal/mol): -1867.7435154691