Molecule SMILES: OCCCC1CC1O
Rotational constants A, B, C (GHz): 5.54121, 0.76404, 0.71928
Dipole moment mu (Debye): 1.0657
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1571.8231
Zero-point vibrational energy (Hartree): 0.175586
Internal energy at 0 K (Hartree): -386.114539
Internal energy at 298.15 K (Hartree): -386.105002
Enthalpy at 298.15 K (Hartree): -386.104058
Free energy at 298.15 K (Hartree): -386.149623
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1820.700420757
Atomization energy at 298.15 K (kcal/mol): -1832.490687358
Atomization enthalpy at 298.15 K (kcal/mol): -1843.75321889
Atomization free energy at 298.15 K (kcal/mol): -1688.9611812971