Molecule SMILES: CC1CC11CCC1C#N
Rotational constants A, B, C (GHz): 2.25072, 1.37242, 1.08687
Dipole moment mu (Debye): 3.9924
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1215.5625
Zero-point vibrational energy (Hartree): 0.170906
Internal energy at 0 K (Hartree): -366.011439
Internal energy at 298.15 K (Hartree): -366.002441
Enthalpy at 298.15 K (Hartree): -366.001497
Free energy at 298.15 K (Hartree): -366.045316
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1976.9037260911
Atomization energy at 298.15 K (kcal/mol): -1989.0334750611
Atomization enthalpy at 298.15 K (kcal/mol): -2000.295379084
Atomization free energy at 298.15 K (kcal/mol): -1842.1693861741