Molecule SMILES: OCC1OCCOC1=O
Rotational constants A, B, C (GHz): 2.46684, 1.45481, 0.97378
Dipole moment mu (Debye): 4.4705
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1173.0859
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -496.120978
Internal energy at 298.15 K (Hartree): -496.112596
Enthalpy at 298.15 K (Hartree): -496.111652
Free energy at 298.15 K (Hartree): -496.154608
Heat capacity at 298.15 K (cal/mol K): 30.612
Atomization energy at 0 K (kcal/mol): -1648.2264345621
Atomization energy at 298.15 K (kcal/mol): -1658.075188317
Atomization enthalpy at 298.15 K (kcal/mol): -1667.558104325
Atomization free energy at 298.15 K (kcal/mol): -1532.677554811