Molecule SMILES: OC1CC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.6179, 1.61889, 1.25441
Dipole moment mu (Debye): 2.9308
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1029.1482
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -439.073986
Internal energy at 298.15 K (Hartree): -439.066101
Enthalpy at 298.15 K (Hartree): -439.065156
Free energy at 298.15 K (Hartree): -439.106417
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1743.1434459021
Atomization energy at 298.15 K (kcal/mol): -1754.193251883
Atomization enthalpy at 298.15 K (kcal/mol): -1764.268536387
Atomization free energy at 298.15 K (kcal/mol): -1620.360642399