Molecule SMILES: NC1=C(N)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.1059, 1.48322, 1.00961
Dipole moment mu (Debye): 3.8719
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 1106.7805
Zero-point vibrational energy (Hartree): 0.114061
Internal energy at 0 K (Hartree): -450.148791
Internal energy at 298.15 K (Hartree): -450.140727
Enthalpy at 298.15 K (Hartree): -450.139783
Free energy at 298.15 K (Hartree): -450.181217
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1480.947595378
Atomization energy at 298.15 K (kcal/mol): -1489.218163998
Atomization enthalpy at 298.15 K (kcal/mol): -1497.515087996
Atomization free energy at 298.15 K (kcal/mol): -1377.549799903