Molecule SMILES: CC1=NC(O)=NNC1=N
Rotational constants A, B, C (GHz): 3.0968, 1.46703, 1.00151
Dipole moment mu (Debye): 2.3105
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1115.4663
Zero-point vibrational energy (Hartree): 0.113777
Internal energy at 0 K (Hartree): -450.145632
Internal energy at 298.15 K (Hartree): -450.137705
Enthalpy at 298.15 K (Hartree): -450.136761
Free energy at 298.15 K (Hartree): -450.178066
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1478.965294447
Atomization energy at 298.15 K (kcal/mol): -1487.3218318
Atomization enthalpy at 298.15 K (kcal/mol): -1495.618755798
Atomization free energy at 298.15 K (kcal/mol): -1375.572519044