Molecule SMILES: C#Cc1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 2.43266, 1.45558, 0.91758
Dipole moment mu (Debye): 5.8541
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1180.61
Zero-point vibrational energy (Hartree): 0.100702
Internal energy at 0 K (Hartree): -432.826968
Internal energy at 298.15 K (Hartree): -432.818566
Enthalpy at 298.15 K (Hartree): -432.817622
Free energy at 298.15 K (Hartree): -432.860982
Heat capacity at 298.15 K (cal/mol K): 29.883
Atomization energy at 0 K (kcal/mol): -1427.947557729
Atomization energy at 298.15 K (kcal/mol): -1435.118103072
Atomization enthalpy at 298.15 K (kcal/mol): -1442.822031065
Atomization free energy at 298.15 K (kcal/mol): -1332.539834351