Molecule SMILES: N=COC1CCC11CN1
Rotational constants A, B, C (GHz): 3.0088, 1.07507, 0.87728
Dipole moment mu (Debye): 2.5591
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1348.2815
Zero-point vibrational energy (Hartree): 0.159364
Internal energy at 0 K (Hartree): -419.162655
Internal energy at 298.15 K (Hartree): -419.153876
Enthalpy at 298.15 K (Hartree): -419.152932
Free energy at 298.15 K (Hartree): -419.197296
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1786.513102928
Atomization energy at 298.15 K (kcal/mol): -1797.890468607
Atomization enthalpy at 298.15 K (kcal/mol): -1808.559376625
Atomization free energy at 298.15 K (kcal/mol): -1658.379530182