Molecule SMILES: CC(=O)NC(=N)N1CC1
Rotational constants A, B, C (GHz): 2.99185, 1.22261, 0.90397
Dipole moment mu (Debye): 1.2371
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1287.5483
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -435.279781
Internal energy at 298.15 K (Hartree): -435.270376
Enthalpy at 298.15 K (Hartree): -435.269431
Free energy at 298.15 K (Hartree): -435.315017
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1711.406550718
Atomization energy at 298.15 K (kcal/mol): -1721.50191551
Atomization enthalpy at 298.15 K (kcal/mol): -1731.577200014
Atomization free energy at 298.15 K (kcal/mol): -1590.0237197941