Molecule SMILES: CC(C#C)C1=CON=C1
Rotational constants A, B, C (GHz): 3.29901, 1.16566, 0.91521
Dipole moment mu (Debye): 2.998
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1236.5085
Zero-point vibrational energy (Hartree): 0.123417
Internal energy at 0 K (Hartree): -400.708122
Internal energy at 298.15 K (Hartree): -400.699721
Enthalpy at 298.15 K (Hartree): -400.698777
Free energy at 298.15 K (Hartree): -400.741846
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1650.5789658031
Atomization energy at 298.15 K (kcal/mol): -1659.5284991611
Atomization enthalpy at 298.15 K (kcal/mol): -1668.418419164
Atomization free energy at 298.15 K (kcal/mol): -1542.2345168811