Molecule SMILES: C#Cc1ccc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.03789, 0.89689, 0.78089
Dipole moment mu (Debye): 3.7737
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1354.5886
Zero-point vibrational energy (Hartree): 0.100995
Internal energy at 0 K (Hartree): -399.573717
Internal energy at 298.15 K (Hartree): -399.565837
Enthalpy at 298.15 K (Hartree): -399.564893
Free energy at 298.15 K (Hartree): -399.606244
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1566.5812385721
Atomization energy at 298.15 K (kcal/mol): -1574.080598631
Atomization enthalpy at 298.15 K (kcal/mol): -1581.784526624
Atomization free energy at 298.15 K (kcal/mol): -1470.856623149