Molecule SMILES: N=COCC1=CN=NN1
Rotational constants A, B, C (GHz): 4.39708, 0.91758, 0.81987
Dipole moment mu (Debye): 5.0749
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1342.4583
Zero-point vibrational energy (Hartree): 0.113867
Internal energy at 0 K (Hartree): -450.109416
Internal energy at 298.15 K (Hartree): -450.101303
Enthalpy at 298.15 K (Hartree): -450.100359
Free energy at 298.15 K (Hartree): -450.144144
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1456.2394285031
Atomization energy at 298.15 K (kcal/mol): -1464.479249182
Atomization enthalpy at 298.15 K (kcal/mol): -1472.77617318
Atomization free energy at 298.15 K (kcal/mol): -1354.286158746