Molecule SMILES: O=C1CCOCC2CN12
Rotational constants A, B, C (GHz): 2.28449, 1.93409, 1.2126
Dipole moment mu (Debye): 2.3112
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1027.2944
Zero-point vibrational energy (Hartree): 0.149777
Internal energy at 0 K (Hartree): -439.088626
Internal energy at 298.15 K (Hartree): -439.081121
Enthalpy at 298.15 K (Hartree): -439.080177
Free energy at 298.15 K (Hartree): -439.120574
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1752.330177662
Atomization energy at 298.15 K (kcal/mol): -1763.618437063
Atomization enthalpy at 298.15 K (kcal/mol): -1773.694349076
Atomization free energy at 298.15 K (kcal/mol): -1629.244287312