Molecule SMILES: O=C1OCC23CC(N2)C13
Rotational constants A, B, C (GHz): 3.25133, 1.72103, 1.37806
Dipole moment mu (Debye): 5.6332
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 928.6141
Zero-point vibrational energy (Hartree): 0.126747
Internal energy at 0 K (Hartree): -437.826373
Internal energy at 298.15 K (Hartree): -437.819956
Enthalpy at 298.15 K (Hartree): -437.819012
Free energy at 298.15 K (Hartree): -437.85707
Heat capacity at 298.15 K (cal/mol K): 26.064
Atomization energy at 0 K (kcal/mol): -1588.1066797991
Atomization energy at 298.15 K (kcal/mol): -1598.300563504
Atomization enthalpy at 298.15 K (kcal/mol): -1607.190483507
Atomization free energy at 298.15 K (kcal/mol): -1477.6067374621