Molecule SMILES: CC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.872, 2.00017, 1.32972
Dipole moment mu (Debye): 4.0967
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 866.5581
Zero-point vibrational energy (Hartree): 0.095035
Internal energy at 0 K (Hartree): -394.759296
Internal energy at 298.15 K (Hartree): -394.752254
Enthalpy at 298.15 K (Hartree): -394.75131
Free energy at 298.15 K (Hartree): -394.791347
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1289.330819629
Atomization energy at 298.15 K (kcal/mol): -1296.465596959
Atomization enthalpy at 298.15 K (kcal/mol): -1303.577156456
Atomization free energy at 298.15 K (kcal/mol): -1201.818414489