Molecule SMILES: OCCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.81967, 0.85161, 0.7634
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1555.8255
Zero-point vibrational energy (Hartree): 0.207427
Internal energy at 0 K (Hartree): -388.289702
Internal energy at 298.15 K (Hartree): -388.28061
Enthalpy at 298.15 K (Hartree): -388.279666
Free energy at 298.15 K (Hartree): -388.323866
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -2163.101961625
Atomization energy at 298.15 K (kcal/mol): -2177.8383829811
Atomization enthalpy at 298.15 K (kcal/mol): -2190.879275019
Atomization free energy at 298.15 K (kcal/mol): -2008.54335738