Molecule SMILES: c1nc(no1)C#CCO
Rotational constants A, B, C (GHz): 7.40307, 0.65818, 0.60674
Dipole moment mu (Debye): 2.6647
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1705.2396
Zero-point vibrational energy (Hartree): 0.088842
Internal energy at 0 K (Hartree): -452.69787
Internal energy at 298.15 K (Hartree): -452.689633
Enthalpy at 298.15 K (Hartree): -452.688689
Free energy at 298.15 K (Hartree): -452.732799
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1359.2083393421
Atomization energy at 298.15 K (kcal/mol): -1365.5938709261
Atomization enthalpy at 298.15 K (kcal/mol): -1372.7048029141
Atomization free energy at 298.15 K (kcal/mol): -1271.1123508321