Molecule SMILES: C1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 3.72779, 2.57228, 1.72752
Dipole moment mu (Debye): 4.7105
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 693.5702
Zero-point vibrational energy (Hartree): 0.078815
Internal energy at 0 K (Hartree): -302.306944
Internal energy at 298.15 K (Hartree): -302.300539
Enthalpy at 298.15 K (Hartree): -302.299595
Free energy at 298.15 K (Hartree): -302.337244
Heat capacity at 298.15 K (cal/mol K): 22.667
Atomization energy at 0 K (kcal/mol): -1194.94656343
Atomization energy at 298.15 K (kcal/mol): -1200.704586014
Atomization enthalpy at 298.15 K (kcal/mol): -1206.63078101
Atomization free energy at 298.15 K (kcal/mol): -1122.712119913