Molecule SMILES: NC(=O)N1N=NOC1=N
Rotational constants A, B, C (GHz): 2.97456, 1.64304, 1.05841
Dipole moment mu (Debye): 3.134
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1010.9412
Zero-point vibrational energy (Hartree): 0.076724
Internal energy at 0 K (Hartree): -502.104423
Internal energy at 298.15 K (Hartree): -502.096454
Enthalpy at 298.15 K (Hartree): -502.09551
Free energy at 298.15 K (Hartree): -502.137861
Heat capacity at 298.15 K (cal/mol K): 27.919
Atomization energy at 0 K (kcal/mol): -1168.168871873
Atomization energy at 298.15 K (kcal/mol): -1173.832140598
Atomization enthalpy at 298.15 K (kcal/mol): -1180.350076581
Atomization free energy at 298.15 K (kcal/mol): -1084.898427573