Molecule SMILES: OC(CC#CC#C)C#N
Rotational constants A, B, C (GHz): 6.95287, 0.58664, 0.55317
Dipole moment mu (Debye): 2.6062
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1852.3926
Zero-point vibrational energy (Hartree): 0.09799
Internal energy at 0 K (Hartree): -399.497413
Internal energy at 298.15 K (Hartree): -399.487847
Enthalpy at 298.15 K (Hartree): -399.486902
Free energy at 298.15 K (Hartree): -399.53262
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1518.6997918361
Atomization energy at 298.15 K (kcal/mol): -1525.141171721
Atomization enthalpy at 298.15 K (kcal/mol): -1532.844472205
Atomization free energy at 298.15 K (kcal/mol): -1424.656900533