Molecule SMILES: OCCC1OC1CO
Rotational constants A, B, C (GHz): 4.97278, 0.85824, 0.81104
Dipole moment mu (Debye): 2.1105
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1411.0015
Zero-point vibrational energy (Hartree): 0.152107
Internal energy at 0 K (Hartree): -422.04005
Internal energy at 298.15 K (Hartree): -422.030805
Enthalpy at 298.15 K (Hartree): -422.029861
Free energy at 298.15 K (Hartree): -422.074955
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1637.6246700071
Atomization energy at 298.15 K (kcal/mol): -1647.820436239
Atomization enthalpy at 298.15 K (kcal/mol): -1657.896975761
Atomization free energy at 298.15 K (kcal/mol): -1518.888044536