Molecule SMILES: NC(=O)C#CC(O)C=O
Rotational constants A, B, C (GHz): 3.92847, 0.6668, 0.60917
Dipole moment mu (Debye): 1.8062
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1736.0621
Zero-point vibrational energy (Hartree): 0.097704
Internal energy at 0 K (Hartree): -473.821186
Internal energy at 298.15 K (Hartree): -473.811264
Enthalpy at 298.15 K (Hartree): -473.81032
Free energy at 298.15 K (Hartree): -473.858133
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1448.5185577671
Atomization energy at 298.15 K (kcal/mol): -1454.73528943
Atomization enthalpy at 298.15 K (kcal/mol): -1462.439217423
Atomization free energy at 298.15 K (kcal/mol): -1355.0554847801