Molecule SMILES: N=COC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.6611, 0.90886, 0.76056
Dipole moment mu (Debye): 3.1777
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.1114
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1371.9058
Zero-point vibrational energy (Hartree): 0.074028
Internal energy at 0 K (Hartree): -472.609845
Internal energy at 298.15 K (Hartree): -472.600883
Enthalpy at 298.15 K (Hartree): -472.599939
Free energy at 298.15 K (Hartree): -472.645103
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1316.2427981121
Atomization energy at 298.15 K (kcal/mol): -1321.284832927
Atomization enthalpy at 298.15 K (kcal/mol): -1327.80276891
Atomization free energy at 298.15 K (kcal/mol): -1235.090824196