Molecule SMILES: OCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 5.35519, 1.32305, 1.21052
Dipole moment mu (Debye): 1.6723
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 976.1805
Zero-point vibrational energy (Hartree): 0.118769
Internal energy at 0 K (Hartree): -399.765735
Internal energy at 298.15 K (Hartree): -399.758328
Enthalpy at 298.15 K (Hartree): -399.757384
Free energy at 298.15 K (Hartree): -399.797847
Heat capacity at 298.15 K (cal/mol K): 27.299
Atomization energy at 0 K (kcal/mol): -1453.9038400051
Atomization energy at 298.15 K (kcal/mol): -1462.587309547
Atomization enthalpy at 298.15 K (kcal/mol): -1470.884861054
Atomization free energy at 298.15 K (kcal/mol): -1353.418941308