Molecule SMILES: C1CC(=O)C(=NC1)N
Rotational constants A, B, C (GHz): 3.10968, 2.19881, 1.34886
Dipole moment mu (Debye): 1.0807
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 889.6474
Zero-point vibrational energy (Hartree): 0.132504
Internal energy at 0 K (Hartree): -379.965348
Internal energy at 298.15 K (Hartree): -379.958069
Enthalpy at 298.15 K (Hartree): -379.957125
Free energy at 298.15 K (Hartree): -379.996675
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1566.891855527
Atomization energy at 298.15 K (kcal/mol): -1576.544198965
Atomization enthalpy at 298.15 K (kcal/mol): -1585.434746477
Atomization free energy at 298.15 K (kcal/mol): -1459.176798132