Molecule SMILES: CC1C2CC11CCOC21
Rotational constants A, B, C (GHz): 2.79156, 1.55591, 1.41988
Dipole moment mu (Debye): 1.5071
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1047.4307
Zero-point vibrational energy (Hartree): 0.184402
Internal energy at 0 K (Hartree): -387.023081
Internal energy at 298.15 K (Hartree): -387.015381
Enthalpy at 298.15 K (Hartree): -387.014437
Free energy at 298.15 K (Hartree): -387.055078
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1996.1375044501
Atomization energy at 298.15 K (kcal/mol): -2009.9703128461
Atomization enthalpy at 298.15 K (kcal/mol): -2021.825212874
Atomization free energy at 298.15 K (kcal/mol): -1853.5900499741