Molecule SMILES: CC1(C)CC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.85455, 1.77226, 1.08335
Dipole moment mu (Debye): 4.2934
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1163.1372
Zero-point vibrational energy (Hartree): 0.144548
Internal energy at 0 K (Hartree): -364.789245
Internal energy at 298.15 K (Hartree): -364.779504
Enthalpy at 298.15 K (Hartree): -364.77856
Free energy at 298.15 K (Hartree): -364.823183
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1837.8176112591
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): -1716.492511163