Molecule SMILES: NC1C(N)C1(N)C(N)=O
Rotational constants A, B, C (GHz): 2.51693, 1.18557, 1.13389
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1196.7215
Zero-point vibrational energy (Hartree): 0.159966
Internal energy at 0 K (Hartree): -452.519871
Internal energy at 298.15 K (Hartree): -452.509474
Enthalpy at 298.15 K (Hartree): -452.50853
Free energy at 298.15 K (Hartree): -452.555275
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -1713.11839527
Atomization energy at 298.15 K (kcal/mol): -1723.479196369
Atomization enthalpy at 298.15 K (kcal/mol): -1734.148104387
Atomization free energy at 298.15 K (kcal/mol): -1584.847398053