Molecule SMILES: C#Cc1ccc([nH]1)CO
Rotational constants A, B, C (GHz): 3.60441, 1.02881, 0.81276
Dipole moment mu (Debye): 2.7821
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1355.3444
Zero-point vibrational energy (Hartree): 0.12427
Internal energy at 0 K (Hartree): -400.752293
Internal energy at 298.15 K (Hartree): -400.743637
Enthalpy at 298.15 K (Hartree): -400.742693
Free energy at 298.15 K (Hartree): -400.785897
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1678.2966658421
Atomization energy at 298.15 K (kcal/mol): -1687.0861844051
Atomization enthalpy at 298.15 K (kcal/mol): -1695.976104408
Atomization free energy at 298.15 K (kcal/mol): -1569.8769158401