Molecule SMILES: CC(=O)C12CC(O)C1N2
Rotational constants A, B, C (GHz): 3.83329, 1.11605, 0.94992
Dipole moment mu (Debye): 2.1792
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1238.0091
Zero-point vibrational energy (Hartree): 0.146179
Internal energy at 0 K (Hartree): -439.062697
Internal energy at 298.15 K (Hartree): -439.053684
Enthalpy at 298.15 K (Hartree): -439.05274
Free energy at 298.15 K (Hartree): -439.096842
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1736.0594968011
Atomization energy at 298.15 K (kcal/mol): -1746.40147263
Atomization enthalpy at 298.15 K (kcal/mol): -1756.477384643
Atomization free energy at 298.15 K (kcal/mol): -1614.352243724