Molecule SMILES: CC(=O)C(=N)NC(=O)C
Rotational constants A, B, C (GHz): 3.41375, 0.97513, 0.76571
Dipole moment mu (Debye): 3.5768
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1453.9466
Zero-point vibrational energy (Hartree): 0.133289
Internal energy at 0 K (Hartree): -455.201484
Internal energy at 298.15 K (Hartree): -455.191419
Enthalpy at 298.15 K (Hartree): -455.190475
Free energy at 298.15 K (Hartree): -455.237861
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1674.54541704
Atomization energy at 298.15 K (kcal/mol): -1683.338073148
Atomization enthalpy at 298.15 K (kcal/mol): -1692.820989156
Atomization free energy at 298.15 K (kcal/mol): -1560.616138018