Molecule SMILES: NC(=O)C(CC=O)C#C
Rotational constants A, B, C (GHz): 2.48071, 1.17867, 0.83293
Dipole moment mu (Debye): 5.7277
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1314.5099
Zero-point vibrational energy (Hartree): 0.120882
Internal energy at 0 K (Hartree): -437.893529
Internal energy at 298.15 K (Hartree): -437.883778
Enthalpy at 298.15 K (Hartree): -437.882834
Free energy at 298.15 K (Hartree): -437.928944
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1630.247674203
Atomization energy at 298.15 K (kcal/mol): -1638.3494429021
Atomization enthalpy at 298.15 K (kcal/mol): -1647.239362905
Atomization free energy at 298.15 K (kcal/mol): -1522.708319328