Molecule SMILES: NC1=CN=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.23368, 1.46001, 1.00854
Dipole moment mu (Debye): 2.6834
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1107.65
Zero-point vibrational energy (Hartree): 0.114381
Internal energy at 0 K (Hartree): -450.160936
Internal energy at 298.15 K (Hartree): -450.152918
Enthalpy at 298.15 K (Hartree): -450.151973
Free energy at 298.15 K (Hartree): -450.193129
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1488.568692183
Atomization energy at 298.15 K (kcal/mol): -1496.868126217
Atomization enthalpy at 298.15 K (kcal/mol): -1505.164422706
Atomization free energy at 298.15 K (kcal/mol): -1385.024687111