Molecule SMILES: CC(C)C#CC#N
Rotational constants A, B, C (GHz): 7.71597, 1.10036, 1.00102
Dipole moment mu (Debye): 5.3498
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1125.1643
Zero-point vibrational energy (Hartree): 0.112534
Internal energy at 0 K (Hartree): -287.440932
Internal energy at 298.15 K (Hartree): -287.433077
Enthalpy at 298.15 K (Hartree): -287.432133
Free energy at 298.15 K (Hartree): -287.473067
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1427.286790752
Atomization energy at 298.15 K (kcal/mol): -1434.8012110271
Atomization enthalpy at 298.15 K (kcal/mol): -1442.506394038
Atomization free energy at 298.15 K (kcal/mol): -1336.4554905111