Molecule SMILES: C#CCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.86148, 1.70744, 1.26554
Dipole moment mu (Debye): 4.1087
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 974.744
Zero-point vibrational energy (Hartree): 0.117536
Internal energy at 0 K (Hartree): -325.494011
Internal energy at 298.15 K (Hartree): -325.485925
Enthalpy at 298.15 K (Hartree): -325.484981
Free energy at 298.15 K (Hartree): -325.526723
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1556.746290015
Atomization energy at 298.15 K (kcal/mol): -1565.0049359641
Atomization enthalpy at 298.15 K (kcal/mol): -1573.302487471
Atomization free energy at 298.15 K (kcal/mol): -1457.1499440621