Molecule SMILES: CC(=O)CNC=O
Rotational constants A, B, C (GHz): 7.3163, 1.32736, 1.13923
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 979.7722
Zero-point vibrational energy (Hartree): 0.111338
Internal energy at 0 K (Hartree): -361.762744
Internal energy at 298.15 K (Hartree): -361.754629
Enthalpy at 298.15 K (Hartree): -361.753685
Free energy at 298.15 K (Hartree): -361.797253
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1355.875011534
Atomization energy at 298.15 K (kcal/mol): -1363.225024451
Atomization enthalpy at 298.15 K (kcal/mol): -1370.930207462
Atomization free energy at 298.15 K (kcal/mol): -1266.021370315