Molecule SMILES: C#CC1=CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.72753, 1.27023, 0.94739
Dipole moment mu (Debye): 5.3879
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1309
Electronic spatial extent r2 (Bohr^2): 1120.9541
Zero-point vibrational energy (Hartree): 0.076672
Internal energy at 0 K (Hartree): -435.504554
Internal energy at 298.15 K (Hartree): -435.496773
Enthalpy at 298.15 K (Hartree): -435.495829
Free energy at 298.15 K (Hartree): -435.536977
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1386.847600756
Atomization energy at 298.15 K (kcal/mol): -1392.6313512091
Atomization enthalpy at 298.15 K (kcal/mol): -1399.149287192
Atomization free energy at 298.15 K (kcal/mol): -1304.172662497