Molecule SMILES: CN(C)C1=C(N)ON=N1
Rotational constants A, B, C (GHz): 2.03577, 1.47413, 1.03177
Dipole moment mu (Debye): 4.8569
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1199.0282
Zero-point vibrational energy (Hartree): 0.133223
Internal energy at 0 K (Hartree): -451.315147
Internal energy at 298.15 K (Hartree): -451.304876
Enthalpy at 298.15 K (Hartree): -451.303932
Free energy at 298.15 K (Hartree): -451.350946
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -1584.994862668
Atomization energy at 298.15 K (kcal/mol): -1593.657624413
Atomization enthalpy at 298.15 K (kcal/mol): -1603.140540421
Atomization free energy at 298.15 K (kcal/mol): -1470.342693278