Molecule SMILES: CC#CC1CC1C#N
Rotational constants A, B, C (GHz): 3.13519, 1.34531, 1.01244
Dipole moment mu (Debye): 3.7779
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1153.3287
Zero-point vibrational energy (Hartree): 0.117782
Internal energy at 0 K (Hartree): -325.507269
Internal energy at 298.15 K (Hartree): -325.498698
Enthalpy at 298.15 K (Hartree): -325.497754
Free energy at 298.15 K (Hartree): -325.542065
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1565.0658043371
Atomization energy at 298.15 K (kcal/mol): -1573.0201084211
Atomization enthalpy at 298.15 K (kcal/mol): -1581.317659928
Atomization free energy at 298.15 K (kcal/mol): -1466.77718714