Molecule SMILES: c1cnc([nH]1)C#CCO
Rotational constants A, B, C (GHz): 6.86743, 0.65473, 0.61778
Dipole moment mu (Debye): 3.3906
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1741.1155
Zero-point vibrational energy (Hartree): 0.113607
Internal energy at 0 K (Hartree): -416.807332
Internal energy at 298.15 K (Hartree): -416.798792
Enthalpy at 298.15 K (Hartree): -416.797848
Free energy at 298.15 K (Hartree): -416.84228
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1564.229962349
Atomization energy at 298.15 K (kcal/mol): -1572.2030917031
Atomization enthalpy at 298.15 K (kcal/mol): -1580.500015701
Atomization free energy at 298.15 K (kcal/mol): -1463.03095841