Molecule SMILES: N=C1OC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.57805, 1.482, 1.43811
Dipole moment mu (Debye): 2.4087
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 943.7009
Zero-point vibrational energy (Hartree): 0.12536
Internal energy at 0 K (Hartree): -437.765669
Internal energy at 298.15 K (Hartree): -437.759152
Enthalpy at 298.15 K (Hartree): -437.758208
Free energy at 298.15 K (Hartree): -437.796404
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1550.014373463
Atomization energy at 298.15 K (kcal/mol): -1560.145506268
Atomization enthalpy at 298.15 K (kcal/mol): -1569.035426271
Atomization free energy at 298.15 K (kcal/mol): -1439.538276468