Molecule SMILES: CC#CC1(C)CC1C#N
Rotational constants A, B, C (GHz): 1.89066, 1.2925, 0.86731
Dipole moment mu (Debye): 4.0112
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1391.2818
Zero-point vibrational energy (Hartree): 0.145342
Internal energy at 0 K (Hartree): -364.79993
Internal energy at 298.15 K (Hartree): -364.789833
Enthalpy at 298.15 K (Hartree): -364.788888
Free energy at 298.15 K (Hartree): -364.836372
Heat capacity at 298.15 K (cal/mol K): 35.369
Atomization energy at 0 K (kcal/mol): -1844.5225449241
Atomization energy at 298.15 K (kcal/mol): -1854.1855560151
Atomization enthalpy at 298.15 K (kcal/mol): -1864.260840519
Atomization free energy at 298.15 K (kcal/mol): -1724.7687273641