Molecule SMILES: N=C1NCC=CN1C=O
Rotational constants A, B, C (GHz): 2.70463, 1.5723, 1.00159
Dipole moment mu (Debye): 5.2662
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1120.927
Zero-point vibrational energy (Hartree): 0.126622
Internal energy at 0 K (Hartree): -434.111885
Internal energy at 298.15 K (Hartree): -434.103857
Enthalpy at 298.15 K (Hartree): -434.102913
Free energy at 298.15 K (Hartree): -434.145211
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1606.392919568
Atomization energy at 298.15 K (kcal/mol): -1615.575258765
Atomization enthalpy at 298.15 K (kcal/mol): -1624.465178768
Atomization free energy at 298.15 K (kcal/mol): -1497.182508226