Molecule SMILES: O=C1CCC11C2CCN12
Rotational constants A, B, C (GHz): 3.00351, 1.58602, 1.24538
Dipole moment mu (Debye): 1.9055
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1039.1092
Zero-point vibrational energy (Hartree): 0.147846
Internal energy at 0 K (Hartree): -401.90906
Internal energy at 298.15 K (Hartree): -401.901322
Enthalpy at 298.15 K (Hartree): -401.900377
Free energy at 298.15 K (Hartree): -401.941536
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1776.3267493311
Atomization energy at 298.15 K (kcal/mol): -1787.4694266441
Atomization enthalpy at 298.15 K (kcal/mol): -1797.544711148
Atomization free energy at 298.15 K (kcal/mol): -1653.828207405