Molecule SMILES: CC1CC1CCN1CC1
Rotational constants A, B, C (GHz): 4.49719, 0.64508, 0.60676
Dipole moment mu (Debye): 1.0452
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1936.1105
Zero-point vibrational energy (Hartree): 0.216935
Internal energy at 0 K (Hartree): -368.37014
Internal energy at 298.15 K (Hartree): -368.360112
Enthalpy at 298.15 K (Hartree): -368.359168
Free energy at 298.15 K (Hartree): -368.40604
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -2201.3065920721
Atomization energy at 298.15 K (kcal/mol): -2216.3442177481
Atomization enthalpy at 298.15 K (kcal/mol): -2229.978105791
Atomization free energy at 298.15 K (kcal/mol): -2041.0997793181