Molecule SMILES: COC12C3CC(C13)C2C
Rotational constants A, B, C (GHz): 2.60129, 1.57571, 1.22884
Dipole moment mu (Debye): 1.216
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1115.6205
Zero-point vibrational energy (Hartree): 0.182078
Internal energy at 0 K (Hartree): -387.02919
Internal energy at 298.15 K (Hartree): -387.02055
Enthalpy at 298.15 K (Hartree): -387.019606
Free energy at 298.15 K (Hartree): -387.062292
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1999.9709569311
Atomization energy at 298.15 K (kcal/mol): -2013.213906867
Atomization enthalpy at 298.15 K (kcal/mol): -2025.068806895
Atomization free energy at 298.15 K (kcal/mol): -1858.1168999