Molecule SMILES: CC(C=O)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.99236, 1.0883, 1.00851
Dipole moment mu (Debye): 2.5505
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1171.8236
Zero-point vibrational energy (Hartree): 0.112389
Internal energy at 0 K (Hartree): -450.117465
Internal energy at 298.15 K (Hartree): -450.109265
Enthalpy at 298.15 K (Hartree): -450.108321
Free energy at 298.15 K (Hartree): -450.151686
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1461.290248444
Atomization energy at 298.15 K (kcal/mol): -1469.47547584
Atomization enthalpy at 298.15 K (kcal/mol): -1477.772399838
Atomization free energy at 298.15 K (kcal/mol): -1359.018831624