Molecule SMILES: CCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.44508, 1.66491, 1.62304
Dipole moment mu (Debye): 1.559
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 890.9333
Zero-point vibrational energy (Hartree): 0.153984
Internal energy at 0 K (Hartree): -347.743367
Internal energy at 298.15 K (Hartree): -347.736258
Enthalpy at 298.15 K (Hartree): -347.735314
Free energy at 298.15 K (Hartree): -347.774679
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1724.805122886
Atomization energy at 298.15 K (kcal/mol): -1736.3425033601
Atomization enthalpy at 298.15 K (kcal/mol): -1746.419042882
Atomization free energy at 298.15 K (kcal/mol): -1604.325904922