Molecule SMILES: CC(CC#CC=O)C#N
Rotational constants A, B, C (GHz): 6.09551, 0.55688, 0.52373
Dipole moment mu (Debye): 2.2724
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1965.9941
Zero-point vibrational energy (Hartree): 0.121613
Internal energy at 0 K (Hartree): -400.745065
Internal energy at 298.15 K (Hartree): -400.735008
Enthalpy at 298.15 K (Hartree): -400.734064
Free energy at 298.15 K (Hartree): -400.782104
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1673.7610307901
Atomization energy at 298.15 K (kcal/mol): -1681.6714092441
Atomization enthalpy at 298.15 K (kcal/mol): -1690.561329247
Atomization free energy at 298.15 K (kcal/mol): -1567.4967742031