Molecule SMILES: CC1CCC(N)(C1)C#N
Rotational constants A, B, C (GHz): 2.92997, 1.06848, 1.02485
Dipole moment mu (Debye): 4.7201
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1300.1248
Zero-point vibrational energy (Hartree): 0.183705
Internal energy at 0 K (Hartree): -383.299595
Internal energy at 298.15 K (Hartree): -383.290253
Enthalpy at 298.15 K (Hartree): -383.289309
Free energy at 298.15 K (Hartree): -383.334011
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -2008.777418237
Atomization energy at 298.15 K (kcal/mol): -2021.5792293461
Atomization enthalpy at 298.15 K (kcal/mol): -2033.434129374
Atomization free energy at 298.15 K (kcal/mol): -1867.387717866