Molecule SMILES: CC1CN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.85868, 1.32055, 1.04052
Dipole moment mu (Debye): 6.5371
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1177.2748
Zero-point vibrational energy (Hartree): 0.14895
Internal energy at 0 K (Hartree): -435.307958
Internal energy at 298.15 K (Hartree): -435.299336
Enthalpy at 298.15 K (Hartree): -435.298391
Free energy at 298.15 K (Hartree): -435.341542
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1729.087871811
Atomization energy at 298.15 K (kcal/mol): -1739.67457615
Atomization enthalpy at 298.15 K (kcal/mol): -1749.749860654
Atomization free energy at 298.15 K (kcal/mol): -1606.668396019