Molecule SMILES: OC1C2C1C1CCC2O1
Rotational constants A, B, C (GHz): 3.27662, 1.4063, 1.3814
Dipole moment mu (Debye): 0.3015
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1015.4957
Zero-point vibrational energy (Hartree): 0.16211
Internal energy at 0 K (Hartree): -423.004319
Internal energy at 298.15 K (Hartree): -422.997313
Enthalpy at 298.15 K (Hartree): -422.996368
Free energy at 298.15 K (Hartree): -423.035329
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1848.0309477431
Atomization energy at 298.15 K (kcal/mol): -1860.5215143881
Atomization enthalpy at 298.15 K (kcal/mol): -1871.189794897
Atomization free energy at 298.15 K (kcal/mol): -1717.979079984