Molecule SMILES: COC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.65122, 1.52636, 1.50328
Dipole moment mu (Debye): 0.9883
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1044.6609
Zero-point vibrational energy (Hartree): 0.183699
Internal energy at 0 K (Hartree): -387.041649
Internal energy at 298.15 K (Hartree): -387.033729
Enthalpy at 298.15 K (Hartree): -387.032785
Free energy at 298.15 K (Hartree): -387.073816
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -2007.7890915621
Atomization energy at 298.15 K (kcal/mol): -2021.4838479781
Atomization enthalpy at 298.15 K (kcal/mol): -2033.338748006
Atomization free energy at 298.15 K (kcal/mol): -1865.348313616