Molecule SMILES: C1CC1N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.16837, 1.62671, 0.97299
Dipole moment mu (Debye): 2.9365
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1192.9361
Zero-point vibrational energy (Hartree): 0.148357
Internal energy at 0 K (Hartree): -435.285051
Internal energy at 298.15 K (Hartree): -435.276039
Enthalpy at 298.15 K (Hartree): -435.275095
Free energy at 298.15 K (Hartree): -435.31927
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1714.713523148
Atomization energy at 298.15 K (kcal/mol): -1725.055498977
Atomization enthalpy at 298.15 K (kcal/mol): -1735.13141099
Atomization free energy at 298.15 K (kcal/mol): -1592.692515571