Molecule SMILES: CC(C=O)C#CCC#N
Rotational constants A, B, C (GHz): 3.75889, 0.62533, 0.5763
Dipole moment mu (Debye): 1.8114
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1858.606
Zero-point vibrational energy (Hartree): 0.12119
Internal energy at 0 K (Hartree): -400.741679
Internal energy at 298.15 K (Hartree): -400.731521
Enthalpy at 298.15 K (Hartree): -400.730577
Free energy at 298.15 K (Hartree): -400.779958
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1671.636285316
Atomization energy at 298.15 K (kcal/mol): -1679.483285361
Atomization enthalpy at 298.15 K (kcal/mol): -1688.373205364
Atomization free energy at 298.15 K (kcal/mol): -1566.1501398891