Molecule SMILES: CC1=NC(OC=N)=CN1
Rotational constants A, B, C (GHz): 4.5871, 0.93892, 0.7832
Dipole moment mu (Debye): 5.3342
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1408.1423
Zero-point vibrational energy (Hartree): 0.124716
Internal energy at 0 K (Hartree): -434.109205
Internal energy at 298.15 K (Hartree): -434.100356
Enthalpy at 298.15 K (Hartree): -434.099412
Free energy at 298.15 K (Hartree): -434.145296
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1604.711195448
Atomization energy at 298.15 K (kcal/mol): -1613.378349756
Atomization enthalpy at 298.15 K (kcal/mol): -1622.268269759
Atomization free energy at 298.15 K (kcal/mol): -1497.235846491