Molecule SMILES: C1CC12CCN2C=O
Rotational constants A, B, C (GHz): 3.55453, 1.68849, 1.28163
Dipole moment mu (Debye): 4.2301
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 964.1157
Zero-point vibrational energy (Hartree): 0.142148
Internal energy at 0 K (Hartree): -363.855644
Internal energy at 298.15 K (Hartree): -363.847907
Enthalpy at 298.15 K (Hartree): -363.846963
Free energy at 298.15 K (Hartree): -363.88847
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1646.655779535
Atomization energy at 298.15 K (kcal/mol): -1656.9099041041
Atomization enthalpy at 298.15 K (kcal/mol): -1666.393447621
Atomization free energy at 298.15 K (kcal/mol): -1533.503984164