Molecule SMILES: C#CCn1cc(nn1)O
Rotational constants A, B, C (GHz): 4.27943, 0.99507, 0.85036
Dipole moment mu (Debye): 2.8929
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1284.2949
Zero-point vibrational energy (Hartree): 0.100716
Internal energy at 0 K (Hartree): -432.822316
Internal energy at 298.15 K (Hartree): -432.814277
Enthalpy at 298.15 K (Hartree): -432.813333
Free energy at 298.15 K (Hartree): -432.855815
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1425.028385861
Atomization energy at 298.15 K (kcal/mol): -1432.4267169711
Atomization enthalpy at 298.15 K (kcal/mol): -1440.130644964
Atomization free energy at 298.15 K (kcal/mol): -1329.2974953481