Molecule SMILES: C#Cc1[nH]c(cn1)CO
Rotational constants A, B, C (GHz): 6.20682, 0.86543, 0.76712
Dipole moment mu (Debye): 5.0334
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1405.5779
Zero-point vibrational energy (Hartree): 0.112476
Internal energy at 0 K (Hartree): -416.80384
Internal energy at 298.15 K (Hartree): -416.795201
Enthalpy at 298.15 K (Hartree): -416.794257
Free energy at 298.15 K (Hartree): -416.837904
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1562.038700921
Atomization energy at 298.15 K (kcal/mol): -1569.949706884
Atomization enthalpy at 298.15 K (kcal/mol): -1578.246630882
Atomization free energy at 298.15 K (kcal/mol): -1460.284979026