Molecule SMILES: CC12CCC11CC2OC1
Rotational constants A, B, C (GHz): 2.55393, 1.94209, 1.55138
Dipole moment mu (Debye): 1.6178
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 965.9571
Zero-point vibrational energy (Hartree): 0.183915
Internal energy at 0 K (Hartree): -386.989093
Internal energy at 298.15 K (Hartree): -386.981744
Enthalpy at 298.15 K (Hartree): -386.980799
Free energy at 298.15 K (Hartree): -387.020129
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1974.8097285581
Atomization energy at 298.15 K (kcal/mol): -1988.8627926131
Atomization enthalpy at 298.15 K (kcal/mol): -2000.717065132
Atomization free energy at 298.15 K (kcal/mol): -1831.6592379331