Molecule SMILES: C1COCCOC1=O
Rotational constants A, B, C (GHz): 3.19068, 2.04391, 1.39812
Dipole moment mu (Debye): 3.9277
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 876.9499
Zero-point vibrational energy (Hartree): 0.131746
Internal energy at 0 K (Hartree): -420.894819
Internal energy at 298.15 K (Hartree): -420.887475
Enthalpy at 298.15 K (Hartree): -420.886531
Free energy at 298.15 K (Hartree): -420.927254
Heat capacity at 298.15 K (cal/mol K): 26.442
Atomization energy at 0 K (kcal/mol): -1546.833530342
Atomization energy at 298.15 K (kcal/mol): -1556.445085695
Atomization enthalpy at 298.15 K (kcal/mol): -1565.335633207
Atomization free energy at 298.15 K (kcal/mol): -1439.917919413