Molecule SMILES: O=C1C2CCC22CCN12
Rotational constants A, B, C (GHz): 2.35891, 2.08411, 1.29629
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 992.3668
Zero-point vibrational energy (Hartree): 0.14924
Internal energy at 0 K (Hartree): -401.924104
Internal energy at 298.15 K (Hartree): -401.916812
Enthalpy at 298.15 K (Hartree): -401.915868
Free energy at 298.15 K (Hartree): -401.955826
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1785.7669947271
Atomization energy at 298.15 K (kcal/mol): -1797.1895410541
Atomization enthalpy at 298.15 K (kcal/mol): -1807.265453067
Atomization free energy at 298.15 K (kcal/mol): -1662.7953110151