Molecule SMILES: CC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 4.11375, 1.37838, 1.11791
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1012.0611
Zero-point vibrational energy (Hartree): 0.092285
Internal energy at 0 K (Hartree): -361.444727
Internal energy at 298.15 K (Hartree): -361.436131
Enthalpy at 298.15 K (Hartree): -361.435187
Free energy at 298.15 K (Hartree): -361.47837
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1389.4869036101
Atomization energy at 298.15 K (kcal/mol): -1395.6477869721
Atomization enthalpy at 298.15 K (kcal/mol): -1402.759346469
Atomization free energy at 298.15 K (kcal/mol): -1303.589706636