Molecule SMILES: OC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.57791, 1.46591, 1.28206
Dipole moment mu (Debye): 1.1582
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 985.251
Zero-point vibrational energy (Hartree): 0.154044
Internal energy at 0 K (Hartree): -384.923746
Internal energy at 298.15 K (Hartree): -384.916098
Enthalpy at 298.15 K (Hartree): -384.915154
Free energy at 298.15 K (Hartree): -384.956272
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1701.318716034
Atomization energy at 298.15 K (kcal/mol): -1712.517241648
Atomization enthalpy at 298.15 K (kcal/mol): -1722.59378117
Atomization free energy at 298.15 K (kcal/mol): -1581.3452703241