Molecule SMILES: CC1=CNC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.11329, 1.33363, 0.94882
Dipole moment mu (Debye): 3.8709
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1179.5354
Zero-point vibrational energy (Hartree): 0.124616
Internal energy at 0 K (Hartree): -437.968233
Internal energy at 298.15 K (Hartree): -437.959917
Enthalpy at 298.15 K (Hartree): -437.958973
Free energy at 298.15 K (Hartree): -438.001655
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1677.125106539
Atomization energy at 298.15 K (kcal/mol): -1686.1273506531
Atomization enthalpy at 298.15 K (kcal/mol): -1695.017270656
Atomization free energy at 298.15 K (kcal/mol): -1568.335126227