Molecule SMILES: CCN1CC1(CC)C#N
Rotational constants A, B, C (GHz): 2.51451, 1.05996, 0.86257
Dipole moment mu (Debye): 4.8015
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1449.6139
Zero-point vibrational energy (Hartree): 0.180885
Internal energy at 0 K (Hartree): -383.262187
Internal energy at 298.15 K (Hartree): -383.251943
Enthalpy at 298.15 K (Hartree): -383.250999
Free energy at 298.15 K (Hartree): -383.297639
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -1985.303561565
Atomization energy at 298.15 K (kcal/mol): -1997.539359556
Atomization enthalpy at 298.15 K (kcal/mol): -2009.394259584
Atomization free energy at 298.15 K (kcal/mol): -1844.563960518