Molecule SMILES: C#CCn1cccc1O
Rotational constants A, B, C (GHz): 2.89609, 1.27639, 1.00655
Dipole moment mu (Debye): 1.0348
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1178.3832
Zero-point vibrational energy (Hartree): 0.123463
Internal energy at 0 K (Hartree): -400.736029
Internal energy at 298.15 K (Hartree): -400.727268
Enthalpy at 298.15 K (Hartree): -400.726324
Free energy at 298.15 K (Hartree): -400.770511
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1668.090859466
Atomization energy at 298.15 K (kcal/mol): -1676.814489584
Atomization enthalpy at 298.15 K (kcal/mol): -1685.704409587
Atomization free energy at 298.15 K (kcal/mol): -1560.222062366