Molecule SMILES: O=CCN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.08824, 1.06587, 0.92431
Dipole moment mu (Debye): 4.0417
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1258.0499
Zero-point vibrational energy (Hartree): 0.121907
Internal energy at 0 K (Hartree): -437.850749
Internal energy at 298.15 K (Hartree): -437.842439
Enthalpy at 298.15 K (Hartree): -437.841495
Free energy at 298.15 K (Hartree): -437.885174
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1603.4028391831
Atomization energy at 298.15 K (kcal/mol): -1612.408848351
Atomization enthalpy at 298.15 K (kcal/mol): -1621.298768354
Atomization free energy at 298.15 K (kcal/mol): -1495.2422503981