Molecule SMILES: O=C1NC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.13442, 1.51077, 1.22446
Dipole moment mu (Debye): 2.0351
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 977.8898
Zero-point vibrational energy (Hartree): 0.101523
Internal energy at 0 K (Hartree): -473.845973
Internal energy at 298.15 K (Hartree): -473.838759
Enthalpy at 298.15 K (Hartree): -473.837814
Free energy at 298.15 K (Hartree): -473.878153
Heat capacity at 298.15 K (cal/mol K): 26.75
Atomization energy at 0 K (kcal/mol): -1464.0726233501
Atomization energy at 298.15 K (kcal/mol): -1471.988649385
Atomization enthalpy at 298.15 K (kcal/mol): -1479.691949869
Atomization free energy at 298.15 K (kcal/mol): -1367.61821496