Molecule SMILES: C#Cc1c[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 4.53006, 0.99735, 0.81739
Dipole moment mu (Debye): 5.8777
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1293.2489
Zero-point vibrational energy (Hartree): 0.089149
Internal energy at 0 K (Hartree): -415.621335
Internal energy at 298.15 K (Hartree): -415.613653
Enthalpy at 298.15 K (Hartree): -415.612709
Free energy at 298.15 K (Hartree): -415.653776
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1447.85779079
Atomization energy at 298.15 K (kcal/mol): -1454.592217378
Atomization enthalpy at 298.15 K (kcal/mol): -1461.703149366
Atomization free energy at 298.15 K (kcal/mol): -1358.45658356