Molecule SMILES: CC12CC1C1OCCC21
Rotational constants A, B, C (GHz): 3.18611, 1.45781, 1.28492
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1082.4098
Zero-point vibrational energy (Hartree): 0.184339
Internal energy at 0 K (Hartree): -387.068938
Internal energy at 298.15 K (Hartree): -387.06096
Enthalpy at 298.15 K (Hartree): -387.060015
Free energy at 298.15 K (Hartree): -387.101355
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -2024.9131846631
Atomization energy at 298.15 K (kcal/mol): -2038.5715455571
Atomization enthalpy at 298.15 K (kcal/mol): -2050.425818076
Atomization free energy at 298.15 K (kcal/mol): -1882.6292839671