Molecule SMILES: CC(N)C1=NC(N)=NO1
Rotational constants A, B, C (GHz): 4.1478, 0.99835, 0.94696
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1294.3524
Zero-point vibrational energy (Hartree): 0.13705
Internal energy at 0 K (Hartree): -451.330231
Internal energy at 298.15 K (Hartree): -451.32131
Enthalpy at 298.15 K (Hartree): -451.320366
Free energy at 298.15 K (Hartree): -451.364236
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1594.460208424
Atomization energy at 298.15 K (kcal/mol): -1603.970107319
Atomization enthalpy at 298.15 K (kcal/mol): -1613.453023327
Atomization free energy at 298.15 K (kcal/mol): -1478.682287888