Molecule SMILES: OCC1=CCOCC1O
Rotational constants A, B, C (GHz): 2.60118, 1.27305, 0.95848
Dipole moment mu (Debye): 1.02
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1242.5399
Zero-point vibrational energy (Hartree): 0.159751
Internal energy at 0 K (Hartree): -460.15609
Internal energy at 298.15 K (Hartree): -460.147287
Enthalpy at 298.15 K (Hartree): -460.146343
Free energy at 298.15 K (Hartree): -460.18957
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1806.5927634191
Atomization energy at 298.15 K (kcal/mol): -1817.955068882
Atomization enthalpy at 298.15 K (kcal/mol): -1828.6239769
Atomization free energy at 298.15 K (kcal/mol): -1677.8348192181