Molecule SMILES: CC12CCC11CC(C2)O1
Rotational constants A, B, C (GHz): 2.50704, 1.95757, 1.6071
Dipole moment mu (Debye): 1.4864
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 959.1396
Zero-point vibrational energy (Hartree): 0.184162
Internal energy at 0 K (Hartree): -387.043845
Internal energy at 298.15 K (Hartree): -387.036503
Enthalpy at 298.15 K (Hartree): -387.035558
Free energy at 298.15 K (Hartree): -387.074835
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -2009.167101326
Atomization energy at 298.15 K (kcal/mol): -2023.2245579441
Atomization enthalpy at 298.15 K (kcal/mol): -2035.078830463
Atomization free energy at 298.15 K (kcal/mol): -1865.9877452871