Molecule SMILES: CCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.41297, 1.77545, 1.23998
Dipole moment mu (Debye): 2.382
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 965.0042
Zero-point vibrational energy (Hartree): 0.131654
Internal energy at 0 K (Hartree): -379.977658
Internal energy at 298.15 K (Hartree): -379.970048
Enthalpy at 298.15 K (Hartree): -379.969104
Free energy at 298.15 K (Hartree): -380.009867
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1574.616491317
Atomization energy at 298.15 K (kcal/mol): -1584.0611292761
Atomization enthalpy at 298.15 K (kcal/mol): -1592.951676788
Atomization free energy at 298.15 K (kcal/mol): -1467.45489686