Molecule SMILES: OC1CCCCN2CC12
Rotational constants A, B, C (GHz): 2.16262, 1.80755, 1.27236
Dipole moment mu (Debye): 2.1574
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1091.4536
Zero-point vibrational energy (Hartree): 0.196767
Internal energy at 0 K (Hartree): -404.328915
Internal energy at 298.15 K (Hartree): -404.320659
Enthalpy at 298.15 K (Hartree): -404.319715
Free energy at 298.15 K (Hartree): -404.361057
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -2039.1043006981
Atomization energy at 298.15 K (kcal/mol): -2053.476139325
Atomization enthalpy at 298.15 K (kcal/mol): -2065.924035358
Atomization free energy at 298.15 K (kcal/mol): -1889.6542472221