Molecule SMILES: C#Cc1cc([nH]n1)C=O
Rotational constants A, B, C (GHz): 7.39799, 0.88227, 0.78826
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1331.5803
Zero-point vibrational energy (Hartree): 0.089741
Internal energy at 0 K (Hartree): -415.610098
Internal energy at 298.15 K (Hartree): -415.602466
Enthalpy at 298.15 K (Hartree): -415.601522
Free energy at 298.15 K (Hartree): -415.642465
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1440.806472157
Atomization energy at 298.15 K (kcal/mol): -1447.5722741951
Atomization enthalpy at 298.15 K (kcal/mol): -1454.683206183
Atomization free energy at 298.15 K (kcal/mol): -1351.3588292611