Molecule SMILES: N=COCC1=CNN=N1
Rotational constants A, B, C (GHz): 6.61582, 0.76793, 0.69104
Dipole moment mu (Debye): 1.0854
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1522.1968
Zero-point vibrational energy (Hartree): 0.113693
Internal energy at 0 K (Hartree): -450.113974
Internal energy at 298.15 K (Hartree): -450.105648
Enthalpy at 298.15 K (Hartree): -450.104704
Free energy at 298.15 K (Hartree): -450.149448
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1459.099614525
Atomization energy at 298.15 K (kcal/mol): -1467.205775787
Atomization enthalpy at 298.15 K (kcal/mol): -1475.502699785
Atomization free energy at 298.15 K (kcal/mol): -1357.614466482