Molecule SMILES: c1(noc(=O)o1)C(=N)N
Rotational constants A, B, C (GHz): 4.4705, 1.15067, 0.9156
Dipole moment mu (Debye): 2.9323
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1150.6937
Zero-point vibrational energy (Hartree): 0.077806
Internal energy at 0 K (Hartree): -505.961874
Internal energy at 298.15 K (Hartree): -505.954323
Enthalpy at 298.15 K (Hartree): -505.953379
Free energy at 298.15 K (Hartree): -505.99449
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1239.593201271
Atomization energy at 298.15 K (kcal/mol): -1245.519396267
Atomization enthalpy at 298.15 K (kcal/mol): -1252.03733225
Atomization free energy at 298.15 K (kcal/mol): -1156.167134739