Molecule SMILES: CC1CCC1CN1CC1
Rotational constants A, B, C (GHz): 3.42887, 0.91123, 0.8032
Dipole moment mu (Debye): 0.9303
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1539.3705
Zero-point vibrational energy (Hartree): 0.217688
Internal energy at 0 K (Hartree): -368.370801
Internal energy at 298.15 K (Hartree): -368.36129
Enthalpy at 298.15 K (Hartree): -368.360346
Free energy at 298.15 K (Hartree): -368.405564
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2201.721375521
Atomization energy at 298.15 K (kcal/mol): -2217.0834233501
Atomization enthalpy at 298.15 K (kcal/mol): -2230.717311393
Atomization free energy at 298.15 K (kcal/mol): -2040.8010850341