Molecule SMILES: CCN1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.40539, 0.78393, 0.70474
Dipole moment mu (Debye): 1.1147
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1732.4541
Zero-point vibrational energy (Hartree): 0.216955
Internal energy at 0 K (Hartree): -368.370422
Internal energy at 298.15 K (Hartree): -368.360457
Enthalpy at 298.15 K (Hartree): -368.359513
Free energy at 298.15 K (Hartree): -368.406085
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -2201.48354961
Atomization energy at 298.15 K (kcal/mol): -2216.5607083531
Atomization enthalpy at 298.15 K (kcal/mol): -2230.194596396
Atomization free energy at 298.15 K (kcal/mol): -2041.128017223