Molecule SMILES: CC1=CNC(OC=N)=N1
Rotational constants A, B, C (GHz): 4.59624, 0.94363, 0.78671
Dipole moment mu (Debye): 2.2515
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1405.8824
Zero-point vibrational energy (Hartree): 0.124836
Internal energy at 0 K (Hartree): -434.110446
Internal energy at 298.15 K (Hartree): -434.101793
Enthalpy at 298.15 K (Hartree): -434.100849
Free energy at 298.15 K (Hartree): -434.14467
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1605.4899341171
Atomization energy at 298.15 K (kcal/mol): -1614.280080189
Atomization enthalpy at 298.15 K (kcal/mol): -1623.170000192
Atomization free energy at 298.15 K (kcal/mol): -1496.843025857