Molecule SMILES: O=C1CC2OC3C2NC13
Rotational constants A, B, C (GHz): 2.89087, 1.9002, 1.62554
Dipole moment mu (Debye): 3.0149
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 861.0864
Zero-point vibrational energy (Hartree): 0.126981
Internal energy at 0 K (Hartree): -437.856012
Internal energy at 298.15 K (Hartree): -437.84977
Enthalpy at 298.15 K (Hartree): -437.848826
Free energy at 298.15 K (Hartree): -437.886595
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1606.7054190501
Atomization energy at 298.15 K (kcal/mol): -1617.00911683
Atomization enthalpy at 298.15 K (kcal/mol): -1625.899036833
Atomization free energy at 298.15 K (kcal/mol): -1496.133940687