Molecule SMILES: O=C1OCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.84818, 1.86674, 1.44718
Dipole moment mu (Debye): 4.6931
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 907.1353
Zero-point vibrational energy (Hartree): 0.126791
Internal energy at 0 K (Hartree): -437.868104
Internal energy at 298.15 K (Hartree): -437.861452
Enthalpy at 298.15 K (Hartree): -437.860507
Free energy at 298.15 K (Hartree): -437.899265
Heat capacity at 298.15 K (cal/mol K): 26.159
Atomization energy at 0 K (kcal/mol): -1614.2932578781
Atomization energy at 298.15 K (kcal/mol): -1624.339676968
Atomization enthalpy at 298.15 K (kcal/mol): -1633.228969462
Atomization free energy at 298.15 K (kcal/mol): -1504.0844797171