Molecule SMILES: CNC1=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.58336, 1.32755, 0.88662
Dipole moment mu (Debye): 4.4063
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1252.9764
Zero-point vibrational energy (Hartree): 0.124056
Internal energy at 0 K (Hartree): -437.952011
Internal energy at 298.15 K (Hartree): -437.943299
Enthalpy at 298.15 K (Hartree): -437.942355
Free energy at 298.15 K (Hartree): -437.986171
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1666.9456555411
Atomization energy at 298.15 K (kcal/mol): -1675.6994060911
Atomization enthalpy at 298.15 K (kcal/mol): -1684.589326094
Atomization free energy at 298.15 K (kcal/mol): -1558.618776871