Molecule SMILES: CC#CC#CC(=O)C#N
Rotational constants A, B, C (GHz): 5.13509, 0.55508, 0.5025
Dipole moment mu (Debye): 6.713
Isotropic polarizability alpha (Bohr^3): 96.49
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.1169
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 2048.3261
Zero-point vibrational energy (Hartree): 0.074927
Internal energy at 0 K (Hartree): -398.319528
Internal energy at 298.15 K (Hartree): -398.310077
Enthalpy at 298.15 K (Hartree): -398.309132
Free energy at 298.15 K (Hartree): -398.357422
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1407.4179732851
Atomization energy at 298.15 K (kcal/mol): -1412.1544112171
Atomization enthalpy at 298.15 K (kcal/mol): -1418.671719691
Atomization free energy at 298.15 K (kcal/mol): -1328.4321604371