Molecule SMILES: NC(=O)C#CC(O)C#C
Rotational constants A, B, C (GHz): 3.31686, 0.71034, 0.63839
Dipole moment mu (Debye): 3.7183
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1693.7268
Zero-point vibrational energy (Hartree): 0.097413
Internal energy at 0 K (Hartree): -436.634671
Internal energy at 298.15 K (Hartree): -436.624387
Enthalpy at 298.15 K (Hartree): -436.623443
Free energy at 298.15 K (Hartree): -436.67215
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -1468.1545693951
Atomization energy at 298.15 K (kcal/mol): -1474.144770309
Atomization enthalpy at 298.15 K (kcal/mol): -1481.848698302
Atomization free energy at 298.15 K (kcal/mol): -1375.281354868