Molecule SMILES: CC(O)C#CC#CC#N
Rotational constants A, B, C (GHz): 8.16462, 0.45719, 0.44087
Dipole moment mu (Debye): 5.2084
Isotropic polarizability alpha (Bohr^3): 100.75
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 2315.1427
Zero-point vibrational energy (Hartree): 0.099218
Internal energy at 0 K (Hartree): -399.513719
Internal energy at 298.15 K (Hartree): -399.504234
Enthalpy at 298.15 K (Hartree): -399.50329
Free energy at 298.15 K (Hartree): -399.548979
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1528.93195359
Atomization energy at 298.15 K (kcal/mol): -1535.424161704
Atomization enthalpy at 298.15 K (kcal/mol): -1543.128089697
Atomization free energy at 298.15 K (kcal/mol): -1434.922320264