Molecule SMILES: C#CCn1c(cnn1)O
Rotational constants A, B, C (GHz): 3.06956, 1.3107, 1.04909
Dipole moment mu (Debye): 4.459
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1110.5174
Zero-point vibrational energy (Hartree): 0.100369
Internal energy at 0 K (Hartree): -432.816171
Internal energy at 298.15 K (Hartree): -432.80794
Enthalpy at 298.15 K (Hartree): -432.806995
Free energy at 298.15 K (Hartree): -432.849803
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1421.172343056
Atomization energy at 298.15 K (kcal/mol): -1428.450192438
Atomization enthalpy at 298.15 K (kcal/mol): -1436.153492922
Atomization free energy at 298.15 K (kcal/mol): -1325.52491124