Molecule SMILES: C#CCn1cn[nH]c1=O
Rotational constants A, B, C (GHz): 3.25625, 1.24334, 0.95937
Dipole moment mu (Debye): 2.4845
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1159.1254
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -432.866334
Internal energy at 298.15 K (Hartree): -432.858256
Enthalpy at 298.15 K (Hartree): -432.857312
Free energy at 298.15 K (Hartree): -432.900027
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1452.650077023
Atomization energy at 298.15 K (kcal/mol): -1460.023935282
Atomization enthalpy at 298.15 K (kcal/mol): -1467.727863275
Atomization free energy at 298.15 K (kcal/mol): -1357.040923256