Molecule SMILES: CC12CCCC1(CO)N2
Rotational constants A, B, C (GHz): 2.37702, 1.47292, 1.07584
Dipole moment mu (Debye): 2.8009
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1209.6956
Zero-point vibrational energy (Hartree): 0.194869
Internal energy at 0 K (Hartree): -404.342529
Internal energy at 298.15 K (Hartree): -404.3333
Enthalpy at 298.15 K (Hartree): -404.332355
Free energy at 298.15 K (Hartree): -404.376131
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -2047.6472082241
Atomization energy at 298.15 K (kcal/mol): -2061.4084805941
Atomization enthalpy at 298.15 K (kcal/mol): -2073.855749118
Atomization free energy at 298.15 K (kcal/mol): -1899.1133178881