Molecule SMILES: C#CC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 2.6964, 0.8496, 0.6695
Dipole moment mu (Debye): 4.5441
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1554.4065
Zero-point vibrational energy (Hartree): 0.074352
Internal energy at 0 K (Hartree): -361.110225
Internal energy at 298.15 K (Hartree): -361.10115
Enthalpy at 298.15 K (Hartree): -361.100206
Free energy at 298.15 K (Hartree): -361.144774
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1412.7543098211
Atomization energy at 298.15 K (kcal/mol): -1417.7273186461
Atomization enthalpy at 298.15 K (kcal/mol): -1424.245254629
Atomization free energy at 298.15 K (kcal/mol): -1331.9255030401