Molecule SMILES: CC12CCC1N2CCO
Rotational constants A, B, C (GHz): 2.68635, 1.1573, 0.98434
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1316.3183
Zero-point vibrational energy (Hartree): 0.193811
Internal energy at 0 K (Hartree): -404.304293
Internal energy at 298.15 K (Hartree): -404.294965
Enthalpy at 298.15 K (Hartree): -404.294021
Free energy at 298.15 K (Hartree): -404.338718
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -2023.6537741
Atomization energy at 298.15 K (kcal/mol): -2037.3529230791
Atomization enthalpy at 298.15 K (kcal/mol): -2049.800819112
Atomization free energy at 298.15 K (kcal/mol): -1875.636323671