Molecule SMILES: CCN1C2CCC12CO
Rotational constants A, B, C (GHz): 2.17212, 1.3809, 1.01815
Dipole moment mu (Debye): 2.6868
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1285.0066
Zero-point vibrational energy (Hartree): 0.193948
Internal energy at 0 K (Hartree): -404.303979
Internal energy at 298.15 K (Hartree): -404.294615
Enthalpy at 298.15 K (Hartree): -404.293671
Free energy at 298.15 K (Hartree): -404.338413
Heat capacity at 298.15 K (cal/mol K): 35.493
Atomization energy at 0 K (kcal/mol): -2023.4567362741
Atomization energy at 298.15 K (kcal/mol): -2037.1332949291
Atomization enthalpy at 298.15 K (kcal/mol): -2049.581190962
Atomization free energy at 298.15 K (kcal/mol): -1875.444933426