Molecule SMILES: O=C1C2COC3CN2C13
Rotational constants A, B, C (GHz): 2.96819, 1.87568, 1.66346
Dipole moment mu (Debye): 2.809
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 857.0719
Zero-point vibrational energy (Hartree): 0.126605
Internal energy at 0 K (Hartree): -437.838134
Internal energy at 298.15 K (Hartree): -437.831906
Enthalpy at 298.15 K (Hartree): -437.830962
Free energy at 298.15 K (Hartree): -437.868552
Heat capacity at 298.15 K (cal/mol K): 25.703
Atomization energy at 0 K (kcal/mol): -1595.4868131481
Atomization energy at 298.15 K (kcal/mol): -1605.799296054
Atomization enthalpy at 298.15 K (kcal/mol): -1614.689216057
Atomization free energy at 298.15 K (kcal/mol): -1484.8117958001