Molecule SMILES: CN1CC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.37065, 0.9262, 0.87879
Dipole moment mu (Debye): 3.562
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1364.254
Zero-point vibrational energy (Hartree): 0.159066
Internal energy at 0 K (Hartree): -382.037272
Internal energy at 298.15 K (Hartree): -382.028482
Enthalpy at 298.15 K (Hartree): -382.027538
Free energy at 298.15 K (Hartree): -382.071154
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1844.509994744
Atomization energy at 298.15 K (kcal/mol): -1855.8810853331
Atomization enthalpy at 298.15 K (kcal/mol): -1866.549993351
Atomization free energy at 298.15 K (kcal/mol): -1716.156166339