Molecule SMILES: CC(CN1CC1C)C#N
Rotational constants A, B, C (GHz): 3.21927, 0.86147, 0.72682
Dipole moment mu (Debye): 4.2595
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1583.9065
Zero-point vibrational energy (Hartree): 0.18131
Internal energy at 0 K (Hartree): -383.261048
Internal energy at 298.15 K (Hartree): -383.250955
Enthalpy at 298.15 K (Hartree): -383.25001
Free energy at 298.15 K (Hartree): -383.29668
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -1984.5888288141
Atomization energy at 298.15 K (kcal/mol): -1996.919380664
Atomization enthalpy at 298.15 K (kcal/mol): -2008.773653183
Atomization free energy at 298.15 K (kcal/mol): -1843.962179387