Molecule SMILES: C#Cc1[nH]ccc(=O)n1
Rotational constants A, B, C (GHz): 3.60077, 1.28126, 0.945
Dipole moment mu (Debye): 7.4149
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1139.1433
Zero-point vibrational energy (Hartree): 0.090246
Internal energy at 0 K (Hartree): -415.627272
Internal energy at 298.15 K (Hartree): -415.619848
Enthalpy at 298.15 K (Hartree): -415.618904
Free energy at 298.15 K (Hartree): -415.659402
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1451.583311723
Atomization energy at 298.15 K (kcal/mol): -1458.4796356331
Atomization enthalpy at 298.15 K (kcal/mol): -1465.590567621
Atomization free energy at 298.15 K (kcal/mol): -1361.9869491941