Molecule SMILES: N=CN1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.66759, 1.25099, 0.93832
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1149.048
Zero-point vibrational energy (Hartree): 0.102338
Internal energy at 0 K (Hartree): -470.084702
Internal energy at 298.15 K (Hartree): -470.076838
Enthalpy at 298.15 K (Hartree): -470.075894
Free energy at 298.15 K (Hartree): -470.117768
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1453.002109572
Atomization energy at 298.15 K (kcal/mol): -1460.509627248
Atomization enthalpy at 298.15 K (kcal/mol): -1468.213555241
Atomization free energy at 298.15 K (kcal/mol): -1356.74348399