Molecule SMILES: OC1CCCN2CC12
Rotational constants A, B, C (GHz): 3.05176, 2.14857, 1.45875
Dipole moment mu (Debye): 2.2546
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 895.1017
Zero-point vibrational energy (Hartree): 0.167751
Internal energy at 0 K (Hartree): -365.038713
Internal energy at 298.15 K (Hartree): -365.031397
Enthalpy at 298.15 K (Hartree): -365.030453
Free energy at 298.15 K (Hartree): -365.069982
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1761.190604742
Atomization energy at 298.15 K (kcal/mol): -1773.4860160881
Atomization enthalpy at 298.15 K (kcal/mol): -1784.155551615
Atomization free energy at 298.15 K (kcal/mol): -1633.6908160861