Molecule SMILES: c1(=O)[nH]nnn1C(=N)N
Rotational constants A, B, C (GHz): 2.90986, 1.6643, 1.06491
Dipole moment mu (Debye): 3.1274
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1023.0544
Zero-point vibrational energy (Hartree): 0.090666
Internal energy at 0 K (Hartree): -482.243987
Internal energy at 298.15 K (Hartree): -482.236291
Enthalpy at 298.15 K (Hartree): -482.235347
Free energy at 298.15 K (Hartree): -482.276741
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1243.475599454
Atomization energy at 298.15 K (kcal/mol): -1250.19873088
Atomization enthalpy at 298.15 K (kcal/mol): -1257.309662868
Atomization free energy at 298.15 K (kcal/mol): -1153.038374865