Molecule SMILES: C#Cc1[nH]cc(n1)C=O
Rotational constants A, B, C (GHz): 4.61383, 0.99764, 0.82027
Dipole moment mu (Debye): 6.7628
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1288.7652
Zero-point vibrational energy (Hartree): 0.089341
Internal energy at 0 K (Hartree): -415.623514
Internal energy at 298.15 K (Hartree): -415.615842
Enthalpy at 298.15 K (Hartree): -415.614897
Free energy at 298.15 K (Hartree): -415.655991
Heat capacity at 298.15 K (cal/mol K): 28.085
Atomization energy at 0 K (kcal/mol): -1449.225132901
Atomization energy at 298.15 K (kcal/mol): -1455.9658345791
Atomization enthalpy at 298.15 K (kcal/mol): -1463.076139058
Atomization free energy at 298.15 K (kcal/mol): -1359.846515995