Molecule SMILES: CC1CN(C(N)=N)C1=O
Rotational constants A, B, C (GHz): 3.03024, 1.24386, 0.93837
Dipole moment mu (Debye): 0.5499
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1254.3577
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -435.313467
Internal energy at 298.15 K (Hartree): -435.304351
Enthalpy at 298.15 K (Hartree): -435.303407
Free energy at 298.15 K (Hartree): -435.347471
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1732.544818892
Atomization energy at 298.15 K (kcal/mol): -1742.821533785
Atomization enthalpy at 298.15 K (kcal/mol): -1752.897445798
Atomization free energy at 298.15 K (kcal/mol): -1610.38889688