Molecule SMILES: N=C1OC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.60728, 1.88831, 1.44606
Dipole moment mu (Debye): 3.1959
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 896.6322
Zero-point vibrational energy (Hartree): 0.102426
Internal energy at 0 K (Hartree): -473.848237
Internal energy at 298.15 K (Hartree): -473.841722
Enthalpy at 298.15 K (Hartree): -473.840778
Free energy at 298.15 K (Hartree): -473.879328
Heat capacity at 298.15 K (cal/mol K): 25.55
Atomization energy at 0 K (kcal/mol): -1465.493303726
Atomization energy at 298.15 K (kcal/mol): -1473.8479585521
Atomization enthalpy at 298.15 K (kcal/mol): -1481.551886545
Atomization free energy at 298.15 K (kcal/mol): -1368.355538035