Molecule SMILES: C#CCOc1ccco1
Rotational constants A, B, C (GHz): 7.267, 0.80687, 0.73818
Dipole moment mu (Debye): 1.0185
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1461.0603
Zero-point vibrational energy (Hartree): 0.111168
Internal energy at 0 K (Hartree): -420.599572
Internal energy at 298.15 K (Hartree): -420.591225
Enthalpy at 298.15 K (Hartree): -420.590281
Free energy at 298.15 K (Hartree): -420.634363
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1594.7338023481
Atomization energy at 298.15 K (kcal/mol): -1602.828668448
Atomization enthalpy at 298.15 K (kcal/mol): -1611.125592446
Atomization free energy at 298.15 K (kcal/mol): -1493.796469662