Molecule SMILES: CC(C#C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.0229, 1.3494, 1.23811
Dipole moment mu (Debye): 4.0327
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1166.4287
Zero-point vibrational energy (Hartree): 0.145557
Internal energy at 0 K (Hartree): -364.784235
Internal energy at 298.15 K (Hartree): -364.774719
Enthalpy at 298.15 K (Hartree): -364.773775
Free energy at 298.15 K (Hartree): -364.818566
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -1834.6737911691
Atomization energy at 298.15 K (kcal/mol): -1844.7013849891
Atomization enthalpy at 298.15 K (kcal/mol): -1854.777297002
Atomization free energy at 298.15 K (kcal/mol): -1713.59530211