Molecule SMILES: N=C1NC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.86246, 2.16007, 1.50774
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 784.7826
Zero-point vibrational energy (Hartree): 0.097991
Internal energy at 0 K (Hartree): -394.802015
Internal energy at 298.15 K (Hartree): -394.795882
Enthalpy at 298.15 K (Hartree): -394.794938
Free energy at 298.15 K (Hartree): -394.832284
Heat capacity at 298.15 K (cal/mol K): 23.629
Atomization energy at 0 K (kcal/mol): -1316.1373766
Atomization energy at 298.15 K (kcal/mol): -1323.842559611
Atomization enthalpy at 298.15 K (kcal/mol): -1330.954119108
Atomization free energy at 298.15 K (kcal/mol): -1227.506750422