Molecule SMILES: C#Cc1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 5.83301, 1.03925, 0.88209
Dipole moment mu (Debye): 5.1537
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1205.2825
Zero-point vibrational energy (Hartree): 0.090535
Internal energy at 0 K (Hartree): -415.640804
Internal energy at 298.15 K (Hartree): -415.633488
Enthalpy at 298.15 K (Hartree): -415.632544
Free energy at 298.15 K (Hartree): -415.672792
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1460.074763511
Atomization energy at 298.15 K (kcal/mol): -1467.0388583931
Atomization enthalpy at 298.15 K (kcal/mol): -1474.149790381
Atomization free energy at 298.15 K (kcal/mol): -1370.389294704