Molecule SMILES: CC1(CC1)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.91673, 1.67512, 1.05102
Dipole moment mu (Debye): 3.7249
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1178.0105
Zero-point vibrational energy (Hartree): 0.145299
Internal energy at 0 K (Hartree): -364.777142
Internal energy at 298.15 K (Hartree): -364.767676
Enthalpy at 298.15 K (Hartree): -364.766732
Free energy at 298.15 K (Hartree): -364.811357
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1830.2228698321
Atomization energy at 298.15 K (kcal/mol): -1840.2818391021
Atomization enthalpy at 298.15 K (kcal/mol): -1850.357751115
Atomization free energy at 298.15 K (kcal/mol): -1709.0715897291