Molecule SMILES: O=C1OCOCC2NC12
Rotational constants A, B, C (GHz): 2.57215, 1.78177, 1.17557
Dipole moment mu (Debye): 4.7539
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1011.9203
Zero-point vibrational energy (Hartree): 0.126364
Internal energy at 0 K (Hartree): -475.014635
Internal energy at 298.15 K (Hartree): -475.007272
Enthalpy at 298.15 K (Hartree): -475.006328
Free energy at 298.15 K (Hartree): -475.047043
Heat capacity at 298.15 K (cal/mol K): 27.641
Atomization energy at 0 K (kcal/mol): -1569.5669263941
Atomization energy at 298.15 K (kcal/mol): -1579.1665590761
Atomization enthalpy at 298.15 K (kcal/mol): -1588.056479079
Atomization free energy at 298.15 K (kcal/mol): -1459.884628284