Molecule SMILES: O=CC(CC#C)C#N
Rotational constants A, B, C (GHz): 2.72147, 1.55841, 1.03915
Dipole moment mu (Debye): 2.4274
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1054.9235
Zero-point vibrational energy (Hartree): 0.092475
Internal energy at 0 K (Hartree): -361.445134
Internal energy at 298.15 K (Hartree): -361.436685
Enthalpy at 298.15 K (Hartree): -361.435741
Free energy at 298.15 K (Hartree): -361.47895
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1389.742299773
Atomization energy at 298.15 K (kcal/mol): -1395.995426958
Atomization enthalpy at 298.15 K (kcal/mol): -1403.106986455
Atomization free energy at 298.15 K (kcal/mol): -1303.953661856