Molecule SMILES: O=C1CC2CC(=O)CN12
Rotational constants A, B, C (GHz): 3.44852, 1.33174, 1.08585
Dipole moment mu (Debye): 3.0945
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1081.8885
Zero-point vibrational energy (Hartree): 0.125327
Internal energy at 0 K (Hartree): -437.931569
Internal energy at 298.15 K (Hartree): -437.924272
Enthalpy at 298.15 K (Hartree): -437.923327
Free energy at 298.15 K (Hartree): -437.963819
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1654.1181165631
Atomization energy at 298.15 K (kcal/mol): -1663.759792348
Atomization enthalpy at 298.15 K (kcal/mol): -1672.649084842
Atomization free energy at 298.15 K (kcal/mol): -1544.592695703