Molecule SMILES: CC1CC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.3919, 1.39382, 1.00853
Dipole moment mu (Debye): 4.3053
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1204.2926
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -364.788157
Internal energy at 298.15 K (Hartree): -364.77904
Enthalpy at 298.15 K (Hartree): -364.778096
Free energy at 298.15 K (Hartree): -364.822067
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1837.1348814671
Atomization energy at 298.15 K (kcal/mol): -1847.4128513781
Atomization enthalpy at 298.15 K (kcal/mol): -1857.488763391
Atomization free energy at 298.15 K (kcal/mol): -1715.7922111191