Molecule SMILES: NC1=CC(=N)N=C(O)N1
Rotational constants A, B, C (GHz): 2.02799, 1.86569, 0.97378
Dipole moment mu (Debye): 5.4788
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1132.3809
Zero-point vibrational energy (Hartree): 0.115713
Internal energy at 0 K (Hartree): -450.180314
Internal energy at 298.15 K (Hartree): -450.172547
Enthalpy at 298.15 K (Hartree): -450.171602
Free energy at 298.15 K (Hartree): -450.212356
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1500.728561585
Atomization energy at 298.15 K (kcal/mol): -1509.185500378
Atomization enthalpy at 298.15 K (kcal/mol): -1517.481796867
Atomization free energy at 298.15 K (kcal/mol): -1397.089802654