Molecule SMILES: C#Cc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 6.57104, 1.36384, 1.12942
Dipole moment mu (Debye): 3.2449
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 962.9051
Zero-point vibrational energy (Hartree): 0.084153
Internal energy at 0 K (Hartree): -377.522164
Internal energy at 298.15 K (Hartree): -377.515114
Enthalpy at 298.15 K (Hartree): -377.51417
Free energy at 298.15 K (Hartree): -377.553187
Heat capacity at 298.15 K (cal/mol K): 26.375
Atomization energy at 0 K (kcal/mol): -1289.475146699
Atomization energy at 298.15 K (kcal/mol): -1295.716978722
Atomization enthalpy at 298.15 K (kcal/mol): -1302.235542214
Atomization free energy at 298.15 K (kcal/mol): -1208.311250112