Molecule SMILES: CC(=O)N1C=NCC1=O
Rotational constants A, B, C (GHz): 2.80241, 1.55612, 1.01314
Dipole moment mu (Debye): 3.7805
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1107.2215
Zero-point vibrational energy (Hartree): 0.11222
Internal energy at 0 K (Hartree): -454.014436
Internal energy at 298.15 K (Hartree): -454.006306
Enthalpy at 298.15 K (Hartree): -454.005362
Free energy at 298.15 K (Hartree): -454.047829
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1557.513733522
Atomization energy at 298.15 K (kcal/mol): -1565.743514057
Atomization enthalpy at 298.15 K (kcal/mol): -1574.040438055
Atomization free energy at 298.15 K (kcal/mol): -1455.082929416