Molecule SMILES: CC12CCC1OC1CC21
Rotational constants A, B, C (GHz): 2.36675, 1.78958, 1.54652
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1005.6189
Zero-point vibrational energy (Hartree): 0.183696
Internal energy at 0 K (Hartree): -387.071393
Internal energy at 298.15 K (Hartree): -387.06362
Enthalpy at 298.15 K (Hartree): -387.062676
Free energy at 298.15 K (Hartree): -387.103147
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -2026.4537192581
Atomization energy at 298.15 K (kcal/mol): -2040.2407194971
Atomization enthalpy at 298.15 K (kcal/mol): -2052.095619525
Atomization free energy at 298.15 K (kcal/mol): -1883.753780095