Molecule SMILES: CCC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 3.53951, 1.21232, 0.96403
Dipole moment mu (Debye): 4.6294
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1214.2003
Zero-point vibrational energy (Hartree): 0.125435
Internal energy at 0 K (Hartree): -434.105462
Internal energy at 298.15 K (Hartree): -434.09733
Enthalpy at 298.15 K (Hartree): -434.096386
Free energy at 298.15 K (Hartree): -434.139218
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1602.362429261
Atomization energy at 298.15 K (kcal/mol): -1611.479507522
Atomization enthalpy at 298.15 K (kcal/mol): -1620.369427525
Atomization free energy at 298.15 K (kcal/mol): -1493.4218467891