Molecule SMILES: O=C1C2NC2CC2OC12
Rotational constants A, B, C (GHz): 2.35873, 2.01563, 1.37359
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 943.0626
Zero-point vibrational energy (Hartree): 0.126109
Internal energy at 0 K (Hartree): -437.862369
Internal energy at 298.15 K (Hartree): -437.855448
Enthalpy at 298.15 K (Hartree): -437.854504
Free energy at 298.15 K (Hartree): -437.893658
Heat capacity at 298.15 K (cal/mol K): 27.3
Atomization energy at 0 K (kcal/mol): -1610.694493763
Atomization energy at 298.15 K (kcal/mol): -1620.572112932
Atomization enthalpy at 298.15 K (kcal/mol): -1629.462032935
Atomization free energy at 298.15 K (kcal/mol): -1500.566036754