Molecule SMILES: OCCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 4.84786, 0.80114, 0.75633
Dipole moment mu (Debye): 3.1148
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1486.4588
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -439.05373
Internal energy at 298.15 K (Hartree): -439.044824
Enthalpy at 298.15 K (Hartree): -439.043879
Free energy at 298.15 K (Hartree): -439.088171
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1730.432623598
Atomization energy at 298.15 K (kcal/mol): -1740.8417428901
Atomization enthalpy at 298.15 K (kcal/mol): -1750.917027394
Atomization free energy at 298.15 K (kcal/mol): -1608.9111131851