Molecule SMILES: O=C1C2NC3CC2OC13
Rotational constants A, B, C (GHz): 3.22766, 1.94253, 1.68234
Dipole moment mu (Debye): 4.238
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 831.7479
Zero-point vibrational energy (Hartree): 0.128219
Internal energy at 0 K (Hartree): -437.871177
Internal energy at 298.15 K (Hartree): -437.86538
Enthalpy at 298.15 K (Hartree): -437.864436
Free energy at 298.15 K (Hartree): -437.901129
Heat capacity at 298.15 K (cal/mol K): 24.856
Atomization energy at 0 K (kcal/mol): -1616.221593035
Atomization energy at 298.15 K (kcal/mol): -1626.8045323201
Atomization enthalpy at 298.15 K (kcal/mol): -1635.694452323
Atomization free energy at 298.15 K (kcal/mol): -1505.254156493