Molecule SMILES: CC1CN1CCC1CC1
Rotational constants A, B, C (GHz): 4.4742, 0.65201, 0.60868
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1930.3851
Zero-point vibrational energy (Hartree): 0.216667
Internal energy at 0 K (Hartree): -368.370954
Internal energy at 298.15 K (Hartree): -368.360841
Enthalpy at 298.15 K (Hartree): -368.359897
Free energy at 298.15 K (Hartree): -368.407158
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -2201.817384398
Atomization energy at 298.15 K (kcal/mol): -2216.801671809
Atomization enthalpy at 298.15 K (kcal/mol): -2230.435559852
Atomization free energy at 298.15 K (kcal/mol): -2041.80133438