Molecule SMILES: CC#Cc1nc([nH]n1)O
Rotational constants A, B, C (GHz): 6.51888, 0.76434, 0.68706
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1569.2136
Zero-point vibrational energy (Hartree): 0.10157
Internal energy at 0 K (Hartree): -432.87594
Internal energy at 298.15 K (Hartree): -432.867401
Enthalpy at 298.15 K (Hartree): -432.866456
Free energy at 298.15 K (Hartree): -432.91191
Heat capacity at 298.15 K (cal/mol K): 29.726
Atomization energy at 0 K (kcal/mol): -1458.677928477
Atomization energy at 298.15 K (kcal/mol): -1465.762505087
Atomization enthalpy at 298.15 K (kcal/mol): -1473.4658055711
Atomization free energy at 298.15 K (kcal/mol): -1364.497612703