Molecule SMILES: CN(C=N)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.63512, 1.10637, 0.90089
Dipole moment mu (Debye): 2.4348
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1288.4287
Zero-point vibrational energy (Hartree): 0.147764
Internal energy at 0 K (Hartree): -435.275139
Internal energy at 298.15 K (Hartree): -435.265852
Enthalpy at 298.15 K (Hartree): -435.264908
Free energy at 298.15 K (Hartree): -435.309925
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1708.49365394
Atomization energy at 298.15 K (kcal/mol): -1718.663064794
Atomization enthalpy at 298.15 K (kcal/mol): -1728.738976807
Atomization free energy at 298.15 K (kcal/mol): -1586.828443966