Molecule SMILES: OC12CCC11CC2OC1
Rotational constants A, B, C (GHz): 2.63046, 1.97945, 1.58695
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 915.6129
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -422.919203
Internal energy at 298.15 K (Hartree): -422.912128
Enthalpy at 298.15 K (Hartree): -422.911184
Free energy at 298.15 K (Hartree): -422.949945
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1794.6198916991
Atomization energy at 298.15 K (kcal/mol): -1807.0671602231
Atomization enthalpy at 298.15 K (kcal/mol): -1817.736068241
Atomization free energy at 298.15 K (kcal/mol): -1664.399851528