Molecule SMILES: COCC1=NCCO1
Rotational constants A, B, C (GHz): 6.15422, 1.12193, 1.00594
Dipole moment mu (Debye): 0.9589
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1187.3222
Zero-point vibrational energy (Hartree): 0.142415
Internal energy at 0 K (Hartree): -400.999453
Internal energy at 298.15 K (Hartree): -400.991192
Enthalpy at 298.15 K (Hartree): -400.990247
Free energy at 298.15 K (Hartree): -401.033287
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1600.221368553
Atomization energy at 298.15 K (kcal/mol): -1610.146050897
Atomization enthalpy at 298.15 K (kcal/mol): -1619.628966905
Atomization free energy at 298.15 K (kcal/mol): -1487.446078582