Molecule SMILES: OC12CC(C1)(CC2)C#N
Rotational constants A, B, C (GHz): 3.72758, 1.21599, 1.08293
Dipole moment mu (Debye): 4.6436
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1126.7642
Zero-point vibrational energy (Hartree): 0.149181
Internal energy at 0 K (Hartree): -401.96057
Internal energy at 298.15 K (Hartree): -401.952779
Enthalpy at 298.15 K (Hartree): -401.951834
Free energy at 298.15 K (Hartree): -401.992476
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1808.6497379211
Atomization energy at 298.15 K (kcal/mol): -1819.7591572571
Atomization enthalpy at 298.15 K (kcal/mol): -1829.834441761
Atomization free energy at 298.15 K (kcal/mol): -1685.7935158651