Molecule SMILES: CC12OC3C1C2CC3O
Rotational constants A, B, C (GHz): 3.91027, 1.34206, 1.24742
Dipole moment mu (Debye): 2.49
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1064.0842
Zero-point vibrational energy (Hartree): 0.159706
Internal energy at 0 K (Hartree): -422.998506
Internal energy at 298.15 K (Hartree): -422.990677
Enthalpy at 298.15 K (Hartree): -422.989733
Free energy at 298.15 K (Hartree): -423.030434
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1844.3832379261
Atomization energy at 298.15 K (kcal/mol): -1856.357364664
Atomization enthalpy at 298.15 K (kcal/mol): -1867.026272682
Atomization free energy at 298.15 K (kcal/mol): -1714.9074234291