Molecule SMILES: CC1CCC(C)(N1)C#N
Rotational constants A, B, C (GHz): 2.52985, 1.19367, 1.1154
Dipole moment mu (Debye): 4.7899
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1251.9251
Zero-point vibrational energy (Hartree): 0.183266
Internal energy at 0 K (Hartree): -383.299296
Internal energy at 298.15 K (Hartree): -383.289899
Enthalpy at 298.15 K (Hartree): -383.288955
Free energy at 298.15 K (Hartree): -383.333733
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -2008.5897930461
Atomization energy at 298.15 K (kcal/mol): -2021.3570911601
Atomization enthalpy at 298.15 K (kcal/mol): -2033.211991188
Atomization free energy at 298.15 K (kcal/mol): -1867.2132703641