Molecule SMILES: Cn1c(=O)[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 4.0429, 1.15025, 0.90058
Dipole moment mu (Debye): 2.298
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1213.7656
Zero-point vibrational energy (Hartree): 0.100948
Internal energy at 0 K (Hartree): -432.879353
Internal energy at 298.15 K (Hartree): -432.871022
Enthalpy at 298.15 K (Hartree): -432.870078
Free energy at 298.15 K (Hartree): -432.912466
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1460.819616694
Atomization energy at 298.15 K (kcal/mol): -1468.034715176
Atomization enthalpy at 298.15 K (kcal/mol): -1475.738643169
Atomization free energy at 298.15 K (kcal/mol): -1364.846507707