Molecule SMILES: COC1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.78106, 1.64717, 1.27957
Dipole moment mu (Debye): 2.1158
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1020.7787
Zero-point vibrational energy (Hartree): 0.148595
Internal energy at 0 K (Hartree): -439.012734
Internal energy at 298.15 K (Hartree): -439.00499
Enthalpy at 298.15 K (Hartree): -439.004046
Free energy at 298.15 K (Hartree): -439.045156
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1704.7072646341
Atomization energy at 298.15 K (kcal/mol): -1715.8455493841
Atomization enthalpy at 298.15 K (kcal/mol): -1725.921461397
Atomization free energy at 298.15 K (kcal/mol): -1581.9188135501