Molecule SMILES: C#CC(=O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.40181, 1.24451, 0.92168
Dipole moment mu (Debye): 4.3066
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1193.1826
Zero-point vibrational energy (Hartree): 0.099951
Internal energy at 0 K (Hartree): -436.664993
Internal energy at 298.15 K (Hartree): -436.6567
Enthalpy at 298.15 K (Hartree): -436.655756
Free energy at 298.15 K (Hartree): -436.699205
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1487.181897293
Atomization energy at 298.15 K (kcal/mol): -1494.421468626
Atomization enthalpy at 298.15 K (kcal/mol): -1502.125396619
Atomization free energy at 298.15 K (kcal/mol): -1392.2586108631