Molecule SMILES: N=C1OC2OC1CC2=O
Rotational constants A, B, C (GHz): 3.21854, 1.51512, 1.48881
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 913.1026
Zero-point vibrational energy (Hartree): 0.102584
Internal energy at 0 K (Hartree): -473.84776
Internal energy at 298.15 K (Hartree): -473.841242
Enthalpy at 298.15 K (Hartree): -473.840298
Free energy at 298.15 K (Hartree): -473.878834
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1465.193981933
Atomization energy at 298.15 K (kcal/mol): -1473.546754232
Atomization enthalpy at 298.15 K (kcal/mol): -1481.250682225
Atomization free energy at 298.15 K (kcal/mol): -1368.045548589