Molecule SMILES: OC12CC3C(NC13)C2=O
Rotational constants A, B, C (GHz): 2.45989, 2.07169, 1.65084
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 867.4926
Zero-point vibrational energy (Hartree): 0.126137
Internal energy at 0 K (Hartree): -437.846388
Internal energy at 298.15 K (Hartree): -437.839656
Enthalpy at 298.15 K (Hartree): -437.838712
Free energy at 298.15 K (Hartree): -437.8772
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1600.666272434
Atomization energy at 298.15 K (kcal/mol): -1610.662490804
Atomization enthalpy at 298.15 K (kcal/mol): -1619.552410807
Atomization free energy at 298.15 K (kcal/mol): -1490.2384936321