Molecule SMILES: OC1CCCC2CC12O
Rotational constants A, B, C (GHz): 2.17354, 1.72783, 1.18893
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1112.9073
Zero-point vibrational energy (Hartree): 0.183667
Internal energy at 0 K (Hartree): -424.226747
Internal energy at 298.15 K (Hartree): -424.218179
Enthalpy at 298.15 K (Hartree): -424.217235
Free energy at 298.15 K (Hartree): -424.259294
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1987.2638996811
Atomization energy at 298.15 K (kcal/mol): -2000.5514027561
Atomization enthalpy at 298.15 K (kcal/mol): -2012.406302784
Atomization free energy at 298.15 K (kcal/mol): -1844.805551483