Molecule SMILES: CC#CCc1ccco1
Rotational constants A, B, C (GHz): 4.22773, 0.79425, 0.74196
Dipole moment mu (Debye): 0.4097
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1575.9956
Zero-point vibrational energy (Hartree): 0.135387
Internal energy at 0 K (Hartree): -384.696542
Internal energy at 298.15 K (Hartree): -384.687503
Enthalpy at 298.15 K (Hartree): -384.686559
Free energy at 298.15 K (Hartree): -384.733162
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1791.9165829271
Atomization energy at 298.15 K (kcal/mol): -1801.3549457961
Atomization enthalpy at 298.15 K (kcal/mol): -1810.837861804
Atomization free energy at 298.15 K (kcal/mol): -1679.0120261021