Molecule SMILES: C#Cc1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 2.35666, 1.47954, 0.91952
Dipole moment mu (Debye): 1.3654
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1178.9022
Zero-point vibrational energy (Hartree): 0.101425
Internal energy at 0 K (Hartree): -432.831372
Internal energy at 298.15 K (Hartree): -432.823078
Enthalpy at 298.15 K (Hartree): -432.822133
Free energy at 298.15 K (Hartree): -432.865152
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1430.711107365
Atomization energy at 298.15 K (kcal/mol): -1437.94942368
Atomization enthalpy at 298.15 K (kcal/mol): -1445.652724164
Atomization free energy at 298.15 K (kcal/mol): -1335.156546881