Molecule SMILES: C#Cc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.32563, 1.38484, 1.16467
Dipole moment mu (Debye): 5.4297
Isotropic polarizability alpha (Bohr^3): 57.74
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 910.9335
Zero-point vibrational energy (Hartree): 0.060208
Internal energy at 0 K (Hartree): -413.441652
Internal energy at 298.15 K (Hartree): -413.435189
Enthalpy at 298.15 K (Hartree): -413.434244
Free energy at 298.15 K (Hartree): -413.472371
Heat capacity at 298.15 K (cal/mol K): 23.52
Atomization energy at 0 K (kcal/mol): -1102.619909242
Atomization energy at 298.15 K (kcal/mol): -1107.452356051
Atomization enthalpy at 298.15 K (kcal/mol): -1112.784300024
Atomization free energy at 298.15 K (kcal/mol): -1034.380188019