Molecule SMILES: CCC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 2.3674, 1.21002, 0.9593
Dipole moment mu (Debye): 3.7627
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1281.9644
Zero-point vibrational energy (Hartree): 0.145619
Internal energy at 0 K (Hartree): -364.78908
Internal energy at 298.15 K (Hartree): -364.779504
Enthalpy at 298.15 K (Hartree): -364.77856
Free energy at 298.15 K (Hartree): -364.823519
Heat capacity at 298.15 K (cal/mol K): 35.145
Atomization energy at 0 K (kcal/mol): -1837.7140722741
Atomization energy at 298.15 K (kcal/mol): -1847.7040155541
Atomization enthalpy at 298.15 K (kcal/mol): -1857.779927567
Atomization free energy at 298.15 K (kcal/mol): -1716.703354187