Molecule SMILES: CCNC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.45109, 1.13389, 0.91787
Dipole moment mu (Debye): 4.3649
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1386.9046
Zero-point vibrational energy (Hartree): 0.182506
Internal energy at 0 K (Hartree): -383.267857
Internal energy at 298.15 K (Hartree): -383.258158
Enthalpy at 298.15 K (Hartree): -383.257214
Free energy at 298.15 K (Hartree): -383.302743
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1988.861537595
Atomization energy at 298.15 K (kcal/mol): -2001.439327991
Atomization enthalpy at 298.15 K (kcal/mol): -2013.294228019
Atomization free energy at 298.15 K (kcal/mol): -1847.7667664541