Molecule SMILES: OC1C2CCC12N1CC1
Rotational constants A, B, C (GHz): 2.98511, 1.33854, 1.13797
Dipole moment mu (Debye): 1.4317
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1147.7843
Zero-point vibrational energy (Hartree): 0.171073
Internal energy at 0 K (Hartree): -403.077066
Internal energy at 298.15 K (Hartree): -403.068659
Enthalpy at 298.15 K (Hartree): -403.067715
Free energy at 298.15 K (Hartree): -403.109874
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1881.4094064711
Atomization energy at 298.15 K (kcal/mol): -1893.9093857511
Atomization enthalpy at 298.15 K (kcal/mol): -1905.171289774
Atomization free energy at 298.15 K (kcal/mol): -1745.7482357611