Molecule SMILES: O=C1CC2NC3COC123
Rotational constants A, B, C (GHz): 2.83256, 1.77942, 1.28211
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 967.4054
Zero-point vibrational energy (Hartree): 0.124781
Internal energy at 0 K (Hartree): -437.826683
Internal energy at 298.15 K (Hartree): -437.819616
Enthalpy at 298.15 K (Hartree): -437.818672
Free energy at 298.15 K (Hartree): -437.858252
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1588.301207589
Atomization energy at 298.15 K (kcal/mol): -1598.087210444
Atomization enthalpy at 298.15 K (kcal/mol): -1606.977130447
Atomization free energy at 298.15 K (kcal/mol): -1478.3484531