Molecule SMILES: OC1CC2(CC12)N1CC1
Rotational constants A, B, C (GHz): 4.12433, 1.1048, 1.02058
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1223.4451
Zero-point vibrational energy (Hartree): 0.17082
Internal energy at 0 K (Hartree): -403.078061
Internal energy at 298.15 K (Hartree): -403.069669
Enthalpy at 298.15 K (Hartree): -403.068725
Free energy at 298.15 K (Hartree): -403.110989
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1882.0337779261
Atomization energy at 298.15 K (kcal/mol): -1894.543169841
Atomization enthalpy at 298.15 K (kcal/mol): -1905.805073864
Atomization free energy at 298.15 K (kcal/mol): -1746.4479082961