Molecule SMILES: C1C(=O)OC(=N1)CO
Rotational constants A, B, C (GHz): 6.22945, 1.30595, 1.09428
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 999.88
Zero-point vibrational energy (Hartree): 0.094968
Internal energy at 0 K (Hartree): -435.775561
Internal energy at 298.15 K (Hartree): -435.768227
Enthalpy at 298.15 K (Hartree): -435.767283
Free energy at 298.15 K (Hartree): -435.807689
Heat capacity at 298.15 K (cal/mol K): 25.613
Atomization energy at 0 K (kcal/mol): -1323.73651059
Atomization energy at 298.15 K (kcal/mol): -1330.688055292
Atomization enthalpy at 298.15 K (kcal/mol): -1337.799614789
Atomization free energy at 298.15 K (kcal/mol): -1236.376590137