Molecule SMILES: CC1CN1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.23662, 1.55678, 1.16377
Dipole moment mu (Debye): 4.3786
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1132.6265
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -382.035369
Internal energy at 298.15 K (Hartree): -382.026354
Enthalpy at 298.15 K (Hartree): -382.02541
Free energy at 298.15 K (Hartree): -382.06926
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1843.315845117
Atomization energy at 298.15 K (kcal/mol): -1854.5457461811
Atomization enthalpy at 298.15 K (kcal/mol): -1865.214654199
Atomization free energy at 298.15 K (kcal/mol): -1714.967664293