Molecule SMILES: N=C1OC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 3.41917, 1.42265, 1.196
Dipole moment mu (Debye): 3.582
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1004.7087
Zero-point vibrational energy (Hartree): 0.101004
Internal energy at 0 K (Hartree): -473.83883
Internal energy at 298.15 K (Hartree): -473.831729
Enthalpy at 298.15 K (Hartree): -473.830785
Free energy at 298.15 K (Hartree): -473.871341
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1459.590326563
Atomization energy at 298.15 K (kcal/mol): -1467.5772611151
Atomization enthalpy at 298.15 K (kcal/mol): -1475.281189108
Atomization free energy at 298.15 K (kcal/mol): -1363.343623652