Molecule SMILES: CCC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 3.34462, 0.69971, 0.59578
Dipole moment mu (Debye): 4.1003
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1776.0985
Zero-point vibrational energy (Hartree): 0.121678
Internal energy at 0 K (Hartree): -400.747973
Internal energy at 298.15 K (Hartree): -400.738061
Enthalpy at 298.15 K (Hartree): -400.737116
Free energy at 298.15 K (Hartree): -400.784259
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1675.5858269621
Atomization energy at 298.15 K (kcal/mol): -1683.5871942211
Atomization enthalpy at 298.15 K (kcal/mol): -1692.476486715
Atomization free energy at 298.15 K (kcal/mol): -1568.849056098