Molecule SMILES: NC1=NC=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.27745, 1.44871, 1.00644
Dipole moment mu (Debye): 1.8645
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1108.2071
Zero-point vibrational energy (Hartree): 0.114875
Internal energy at 0 K (Hartree): -450.17248
Internal energy at 298.15 K (Hartree): -450.164556
Enthalpy at 298.15 K (Hartree): -450.163612
Free energy at 298.15 K (Hartree): -450.20454
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1495.812656079
Atomization energy at 298.15 K (kcal/mol): -1504.171075959
Atomization enthalpy at 298.15 K (kcal/mol): -1512.467999957
Atomization free energy at 298.15 K (kcal/mol): -1392.18519231