Molecule SMILES: CN(C=N)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.9731, 0.969, 0.83373
Dipole moment mu (Debye): 2.163
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1401.1252
Zero-point vibrational energy (Hartree): 0.159678
Internal energy at 0 K (Hartree): -419.230895
Internal energy at 298.15 K (Hartree): -419.221583
Enthalpy at 298.15 K (Hartree): -419.220639
Free energy at 298.15 K (Hartree): -419.265792
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1829.334317088
Atomization energy at 298.15 K (kcal/mol): -1840.37722047
Atomization enthalpy at 298.15 K (kcal/mol): -1851.046128488
Atomization free energy at 298.15 K (kcal/mol): -1701.361386646