Molecule SMILES: N=CN1C(=N)CCC1=O
Rotational constants A, B, C (GHz): 2.30949, 1.7859, 1.02919
Dipole moment mu (Debye): 2.0867
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1104.9574
Zero-point vibrational energy (Hartree): 0.125593
Internal energy at 0 K (Hartree): -434.11808
Internal energy at 298.15 K (Hartree): -434.109958
Enthalpy at 298.15 K (Hartree): -434.109014
Free energy at 298.15 K (Hartree): -434.151463
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1610.280337823
Atomization energy at 298.15 K (kcal/mol): -1619.403691174
Atomization enthalpy at 298.15 K (kcal/mol): -1628.293611177
Atomization free energy at 298.15 K (kcal/mol): -1501.105694494