Molecule SMILES: C1C2CC(C12)C1COC1
Rotational constants A, B, C (GHz): 4.47594, 0.96323, 0.86637
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1374.1748
Zero-point vibrational energy (Hartree): 0.183751
Internal energy at 0 K (Hartree): -387.033522
Internal energy at 298.15 K (Hartree): -387.025295
Enthalpy at 298.15 K (Hartree): -387.024351
Free energy at 298.15 K (Hartree): -387.067536
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -2002.6893259191
Atomization energy at 298.15 K (kcal/mol): -2016.1914370721
Atomization enthalpy at 298.15 K (kcal/mol): -2028.0463371
Atomization free energy at 298.15 K (kcal/mol): -1861.4075570961