Molecule SMILES: c1[nH]nc(n1)C#CC=O
Rotational constants A, B, C (GHz): 8.28305, 0.6802, 0.62859
Dipole moment mu (Debye): 5.9568
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1618.4958
Zero-point vibrational energy (Hartree): 0.078753
Internal energy at 0 K (Hartree): -431.663413
Internal energy at 298.15 K (Hartree): -431.655767
Enthalpy at 298.15 K (Hartree): -431.654823
Free energy at 298.15 K (Hartree): -431.697055
Heat capacity at 298.15 K (cal/mol K): 25.822
Atomization energy at 0 K (kcal/mol): -1325.657943148
Atomization energy at 298.15 K (kcal/mol): -1331.5257798071
Atomization enthalpy at 298.15 K (kcal/mol): -1338.0437157901
Atomization free energy at 298.15 K (kcal/mol): -1243.3877481941