Molecule SMILES: OCC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 3.38279, 1.08641, 0.93636
Dipole moment mu (Debye): 1.8942
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1314.6283
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -424.19223
Internal energy at 298.15 K (Hartree): -424.183338
Enthalpy at 298.15 K (Hartree): -424.182394
Free energy at 298.15 K (Hartree): -424.226016
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1965.6041715281
Atomization energy at 298.15 K (kcal/mol): -1978.6883616871
Atomization enthalpy at 298.15 K (kcal/mol): -1990.543261715
Atomization free energy at 298.15 K (kcal/mol): -1823.923306981