Molecule SMILES: CC(C#C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.03347, 1.39488, 0.87356
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1273.5867
Zero-point vibrational energy (Hartree): 0.120386
Internal energy at 0 K (Hartree): -400.732193
Internal energy at 298.15 K (Hartree): -400.722202
Enthalpy at 298.15 K (Hartree): -400.721258
Free energy at 298.15 K (Hartree): -400.768145
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1665.6837349421
Atomization energy at 298.15 K (kcal/mol): -1673.6355289901
Atomization enthalpy at 298.15 K (kcal/mol): -1682.525448993
Atomization free energy at 298.15 K (kcal/mol): -1558.7373760721