Molecule SMILES: N=COC(=O)C#CC=O
Rotational constants A, B, C (GHz): 5.00309, 0.61284, 0.55786
Dipole moment mu (Debye): 2.4153
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1830.3904
Zero-point vibrational energy (Hartree): 0.074498
Internal energy at 0 K (Hartree): -472.612679
Internal energy at 298.15 K (Hartree): -472.603528
Enthalpy at 298.15 K (Hartree): -472.602584
Free energy at 298.15 K (Hartree): -472.648694
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1318.0211586181
Atomization energy at 298.15 K (kcal/mol): -1322.944594232
Atomization enthalpy at 298.15 K (kcal/mol): -1329.462530215
Atomization free energy at 298.15 K (kcal/mol): -1237.344209015