Molecule SMILES: CCOCc1cnon1
Rotational constants A, B, C (GHz): 5.56299, 0.74199, 0.67288
Dipole moment mu (Debye): 4.3164
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1634.1264
Zero-point vibrational energy (Hartree): 0.134819
Internal energy at 0 K (Hartree): -455.09621
Internal energy at 298.15 K (Hartree): -455.087381
Enthalpy at 298.15 K (Hartree): -455.086437
Free energy at 298.15 K (Hartree): -455.131693
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1608.485034574
Atomization energy at 298.15 K (kcal/mol): -1618.0532918061
Atomization enthalpy at 298.15 K (kcal/mol): -1627.536207814
Atomization free energy at 298.15 K (kcal/mol): -1493.994762506