Molecule SMILES: CC#CC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.35865, 1.27252, 1.00095
Dipole moment mu (Debye): 4.4186
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1176.1277
Zero-point vibrational energy (Hartree): 0.117383
Internal energy at 0 K (Hartree): -325.505
Internal energy at 298.15 K (Hartree): -325.496337
Enthalpy at 298.15 K (Hartree): -325.495393
Free energy at 298.15 K (Hartree): -325.539897
Heat capacity at 298.15 K (cal/mol K): 29.883
Atomization energy at 0 K (kcal/mol): -1563.641986416
Atomization energy at 298.15 K (kcal/mol): -1571.5385596721
Atomization enthalpy at 298.15 K (kcal/mol): -1579.836111179
Atomization free energy at 298.15 K (kcal/mol): -1465.4167476281