Molecule SMILES: COC1CCC11NC1C
Rotational constants A, B, C (GHz): 2.21032, 1.38304, 0.99732
Dipole moment mu (Debye): 2.0777
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1301.5213
Zero-point vibrational energy (Hartree): 0.192938
Internal energy at 0 K (Hartree): -404.302289
Internal energy at 298.15 K (Hartree): -404.292548
Enthalpy at 298.15 K (Hartree): -404.291604
Free energy at 298.15 K (Hartree): -404.33709
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -2022.396246064
Atomization energy at 298.15 K (kcal/mol): -2035.8362338261
Atomization enthalpy at 298.15 K (kcal/mol): -2048.284129859
Atomization free energy at 298.15 K (kcal/mol): -1874.6147390191