Molecule SMILES: COC1OCCC1O
Rotational constants A, B, C (GHz): 2.7118, 2.05175, 1.36739
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 943.6497
Zero-point vibrational energy (Hartree): 0.154073
Internal energy at 0 K (Hartree): -422.076789
Internal energy at 298.15 K (Hartree): -422.068542
Enthalpy at 298.15 K (Hartree): -422.067598
Free energy at 298.15 K (Hartree): -422.10974
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1660.6787231581
Atomization energy at 298.15 K (kcal/mol): -1671.500743372
Atomization enthalpy at 298.15 K (kcal/mol): -1681.577282894
Atomization free energy at 298.15 K (kcal/mol): -1540.715945101