Molecule SMILES: CC(=O)NC(=N)C1CC1
Rotational constants A, B, C (GHz): 3.27836, 0.998, 0.81822
Dipole moment mu (Debye): 0.6659
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1435.9985
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -419.240216
Internal energy at 298.15 K (Hartree): -419.230602
Enthalpy at 298.15 K (Hartree): -419.229658
Free energy at 298.15 K (Hartree): -419.276448
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -1835.183328477
Atomization energy at 298.15 K (kcal/mol): -1846.036724141
Atomization enthalpy at 298.15 K (kcal/mol): -1856.705632159
Atomization free energy at 298.15 K (kcal/mol): -1708.04812255