Molecule SMILES: CN1C=NCC1=O
Rotational constants A, B, C (GHz): 4.10218, 3.23145, 1.84941
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 55.4
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 654.6995
Zero-point vibrational energy (Hartree): 0.103044
Internal energy at 0 K (Hartree): -340.684371
Internal energy at 298.15 K (Hartree): -340.677957
Enthalpy at 298.15 K (Hartree): -340.677013
Free energy at 298.15 K (Hartree): -340.714815
Heat capacity at 298.15 K (cal/mol K): 22.495
Atomization energy at 0 K (kcal/mol): -1294.766930096
Atomization energy at 298.15 K (kcal/mol): -1302.295783078
Atomization enthalpy at 298.15 K (kcal/mol): -1309.407970084
Atomization free energy at 298.15 K (kcal/mol): -1208.995862431