Molecule SMILES: COCCC1=NCCO1
Rotational constants A, B, C (GHz): 5.72591, 0.67754, 0.61751
Dipole moment mu (Debye): 1.1619
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1815.8277
Zero-point vibrational energy (Hartree): 0.170715
Internal energy at 0 K (Hartree): -440.29519
Internal energy at 298.15 K (Hartree): -440.285495
Enthalpy at 298.15 K (Hartree): -440.284551
Free energy at 298.15 K (Hartree): -440.331489
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1881.608326824
Atomization energy at 298.15 K (kcal/mol): -1893.299447003
Atomization enthalpy at 298.15 K (kcal/mol): -1904.561351026
Atomization free energy at 298.15 K (kcal/mol): -1747.881766361