Molecule SMILES: OCC12CCC1C2O
Rotational constants A, B, C (GHz): 3.13215, 1.67846, 1.41641
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 949.586
Zero-point vibrational energy (Hartree): 0.153639
Internal energy at 0 K (Hartree): -384.899029
Internal energy at 298.15 K (Hartree): -384.890899
Enthalpy at 298.15 K (Hartree): -384.889955
Free energy at 298.15 K (Hartree): -384.931432
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1685.808576081
Atomization energy at 298.15 K (kcal/mol): -1696.704642357
Atomization enthalpy at 298.15 K (kcal/mol): -1706.781181879
Atomization free energy at 298.15 K (kcal/mol): -1565.757946764