Molecule SMILES: COC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.70804, 1.17683, 0.90702
Dipole moment mu (Debye): 1.5844
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1370.37
Zero-point vibrational energy (Hartree): 0.193324
Internal energy at 0 K (Hartree): -404.286944
Internal energy at 298.15 K (Hartree): -404.277521
Enthalpy at 298.15 K (Hartree): -404.276576
Free energy at 298.15 K (Hartree): -404.32187
Heat capacity at 298.15 K (cal/mol K): 34.706
Atomization energy at 0 K (kcal/mol): -2012.7671204591
Atomization energy at 298.15 K (kcal/mol): -2026.4066560831
Atomization enthalpy at 298.15 K (kcal/mol): -2038.853924607
Atomization free energy at 298.15 K (kcal/mol): -1865.0640520391