Molecule SMILES: C#Cc1coccc1=O
Rotational constants A, B, C (GHz): 3.0469, 1.50587, 1.00779
Dipole moment mu (Debye): 3.6962
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1077.7506
Zero-point vibrational energy (Hartree): 0.089446
Internal energy at 0 K (Hartree): -419.436308
Internal energy at 298.15 K (Hartree): -419.428957
Enthalpy at 298.15 K (Hartree): -419.428012
Free energy at 298.15 K (Hartree): -419.468252
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1492.6267928861
Atomization energy at 298.15 K (kcal/mol): -1499.5695524621
Atomization enthalpy at 298.15 K (kcal/mol): -1506.6798569411
Atomization free energy at 298.15 K (kcal/mol): -1403.2739038491