Molecule SMILES: OC12CCCC1N1CC21
Rotational constants A, B, C (GHz): 2.17826, 2.01837, 1.47765
Dipole moment mu (Debye): 0.8235
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 984.727
Zero-point vibrational energy (Hartree): 0.172794
Internal energy at 0 K (Hartree): -403.107005
Internal energy at 298.15 K (Hartree): -403.099376
Enthalpy at 298.15 K (Hartree): -403.098432
Free energy at 298.15 K (Hartree): -403.138682
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1900.1963984221
Atomization energy at 298.15 K (kcal/mol): -1913.184579704
Atomization enthalpy at 298.15 K (kcal/mol): -1924.446483727
Atomization free energy at 298.15 K (kcal/mol): -1763.8255150331