Molecule SMILES: C#CCn1ccc(n1)O
Rotational constants A, B, C (GHz): 5.96059, 0.9151, 0.805
Dipole moment mu (Debye): 2.0906
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1339.4217
Zero-point vibrational energy (Hartree): 0.112699
Internal energy at 0 K (Hartree): -416.788024
Internal energy at 298.15 K (Hartree): -416.779793
Enthalpy at 298.15 K (Hartree): -416.778849
Free energy at 298.15 K (Hartree): -416.821684
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1552.114018577
Atomization energy at 298.15 K (kcal/mol): -1560.281048212
Atomization enthalpy at 298.15 K (kcal/mol): -1568.57797221
Atomization free energy at 298.15 K (kcal/mol): -1450.1067830461