Molecule SMILES: C#CCn1cc(cn1)O
Rotational constants A, B, C (GHz): 3.90713, 1.01592, 0.83558
Dipole moment mu (Debye): 0.6569
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1309.9584
Zero-point vibrational energy (Hartree): 0.112331
Internal energy at 0 K (Hartree): -416.776297
Internal energy at 298.15 K (Hartree): -416.767885
Enthalpy at 298.15 K (Hartree): -416.766941
Free energy at 298.15 K (Hartree): -416.810186
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1544.755220534
Atomization energy at 298.15 K (kcal/mol): -1552.80867104
Atomization enthalpy at 298.15 K (kcal/mol): -1561.105595038
Atomization free energy at 298.15 K (kcal/mol): -1442.891684564