Molecule SMILES: C1OC1C1CCC11CO1
Rotational constants A, B, C (GHz): 2.73344, 1.31871, 0.99325
Dipole moment mu (Debye): 3.05
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1215.3411
Zero-point vibrational energy (Hartree): 0.158411
Internal energy at 0 K (Hartree): -422.966251
Internal energy at 298.15 K (Hartree): -422.957867
Enthalpy at 298.15 K (Hartree): -422.956923
Free energy at 298.15 K (Hartree): -423.000144
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1824.1429351311
Atomization energy at 298.15 K (kcal/mol): -1835.7687943741
Atomization enthalpy at 298.15 K (kcal/mol): -1846.437702392
Atomization free energy at 298.15 K (kcal/mol): -1695.9001758191