Molecule SMILES: CC1=NC(C)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.05836, 1.88714, 0.99662
Dipole moment mu (Debye): 4.0077
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1160.6826
Zero-point vibrational energy (Hartree): 0.123602
Internal energy at 0 K (Hartree): -434.12297
Internal energy at 298.15 K (Hartree): -434.114422
Enthalpy at 298.15 K (Hartree): -434.113478
Free energy at 298.15 K (Hartree): -434.156587
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1613.348856833
Atomization energy at 298.15 K (kcal/mol): -1622.20489135
Atomization enthalpy at 298.15 K (kcal/mol): -1631.094811353
Atomization free energy at 298.15 K (kcal/mol): -1504.32105061