Molecule SMILES: C#Cc1c(=O)cc[nH]n1
Rotational constants A, B, C (GHz): 3.08984, 1.54563, 1.03026
Dipole moment mu (Debye): 5.0357
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1060.038
Zero-point vibrational energy (Hartree): 0.090186
Internal energy at 0 K (Hartree): -415.598381
Internal energy at 298.15 K (Hartree): -415.591001
Enthalpy at 298.15 K (Hartree): -415.590057
Free energy at 298.15 K (Hartree): -415.630318
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1433.453949204
Atomization energy at 298.15 K (kcal/mol): -1440.37788351
Atomization enthalpy at 298.15 K (kcal/mol): -1447.488815498
Atomization free energy at 298.15 K (kcal/mol): -1343.7364774381