Molecule SMILES: C#Cc1nccc(=O)o1
Rotational constants A, B, C (GHz): 3.52957, 1.33762, 0.97001
Dipole moment mu (Debye): 2.5616
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1103.2518
Zero-point vibrational energy (Hartree): 0.077309
Internal energy at 0 K (Hartree): -435.50686
Internal energy at 298.15 K (Hartree): -435.499655
Enthalpy at 298.15 K (Hartree): -435.498711
Free energy at 298.15 K (Hartree): -435.538788
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1388.29463651
Atomization energy at 298.15 K (kcal/mol): -1394.439832147
Atomization enthalpy at 298.15 K (kcal/mol): -1400.95776813
Atomization free energy at 298.15 K (kcal/mol): -1305.309081296