Molecule SMILES: CCN1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.32727, 1.42704, 1.09909
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1189.9987
Zero-point vibrational energy (Hartree): 0.169422
Internal energy at 0 K (Hartree): -403.106798
Internal energy at 298.15 K (Hartree): -403.097735
Enthalpy at 298.15 K (Hartree): -403.096791
Free energy at 298.15 K (Hartree): -403.141386
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1900.0665040591
Atomization energy at 298.15 K (kcal/mol): -1912.1548374351
Atomization enthalpy at 298.15 K (kcal/mol): -1923.416741458
Atomization free energy at 298.15 K (kcal/mol): -1765.522299369