Molecule SMILES: OC12CC(=O)C3NC1C23
Rotational constants A, B, C (GHz): 2.99237, 1.69437, 1.29395
Dipole moment mu (Debye): 3.3096
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 957.9669
Zero-point vibrational energy (Hartree): 0.125087
Internal energy at 0 K (Hartree): -437.84685
Internal energy at 298.15 K (Hartree): -437.839786
Enthalpy at 298.15 K (Hartree): -437.838842
Free energy at 298.15 K (Hartree): -437.878085
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1600.9561815921
Atomization energy at 298.15 K (kcal/mol): -1610.744066974
Atomization enthalpy at 298.15 K (kcal/mol): -1619.633986977
Atomization free energy at 298.15 K (kcal/mol): -1490.793839097