Molecule SMILES: O=C1C2OCC3CN1C23
Rotational constants A, B, C (GHz): 2.56656, 2.15961, 1.63146
Dipole moment mu (Debye): 3.9188
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 854.8798
Zero-point vibrational energy (Hartree): 0.127059
Internal energy at 0 K (Hartree): -437.863469
Internal energy at 298.15 K (Hartree): -437.857011
Enthalpy at 298.15 K (Hartree): -437.856067
Free energy at 298.15 K (Hartree): -437.894463
Heat capacity at 298.15 K (cal/mol K): 25.437
Atomization energy at 0 K (kcal/mol): -1611.3847536631
Atomization energy at 298.15 K (kcal/mol): -1621.552909499
Atomization enthalpy at 298.15 K (kcal/mol): -1630.442829502
Atomization free energy at 298.15 K (kcal/mol): -1501.071181499