Molecule SMILES: c1[nH]nc(n1)C#CCO
Rotational constants A, B, C (GHz): 7.25452, 0.66152, 0.60854
Dipole moment mu (Debye): 1.4503
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1721.3442
Zero-point vibrational energy (Hartree): 0.102079
Internal energy at 0 K (Hartree): -432.847688
Internal energy at 298.15 K (Hartree): -432.839299
Enthalpy at 298.15 K (Hartree): -432.838355
Free energy at 298.15 K (Hartree): -432.883034
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1440.949544209
Atomization energy at 298.15 K (kcal/mol): -1448.128247169
Atomization enthalpy at 298.15 K (kcal/mol): -1455.832175162
Atomization free energy at 298.15 K (kcal/mol): -1346.377662819