Molecule SMILES: CC1C(C#C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.50179, 1.19574, 1.05593
Dipole moment mu (Debye): 4.0515
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1225.3811
Zero-point vibrational energy (Hartree): 0.144882
Internal energy at 0 K (Hartree): -364.791344
Internal energy at 298.15 K (Hartree): -364.781416
Enthalpy at 298.15 K (Hartree): -364.780472
Free energy at 298.15 K (Hartree): -364.825867
Heat capacity at 298.15 K (cal/mol K): 36.039
Atomization energy at 0 K (kcal/mol): -1839.13475265
Atomization energy at 298.15 K (kcal/mol): -1848.9038127621
Atomization enthalpy at 298.15 K (kcal/mol): -1858.979724775
Atomization free energy at 298.15 K (kcal/mol): -1718.1767453191