Molecule SMILES: O=C1NC=CC2CC1O2
Rotational constants A, B, C (GHz): 2.74778, 1.87769, 1.33345
Dipole moment mu (Debye): 3.2524
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 943.3942
Zero-point vibrational energy (Hartree): 0.127433
Internal energy at 0 K (Hartree): -437.903587
Internal energy at 298.15 K (Hartree): -437.896758
Enthalpy at 298.15 K (Hartree): -437.895814
Free energy at 298.15 K (Hartree): -437.934727
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1636.5591597251
Atomization energy at 298.15 K (kcal/mol): -1646.494509722
Atomization enthalpy at 298.15 K (kcal/mol): -1655.384429725
Atomization free energy at 298.15 K (kcal/mol): -1526.337203875