Molecule SMILES: COC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.14636, 1.66486, 1.24669
Dipole moment mu (Debye): 1.2582
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1054.1517
Zero-point vibrational energy (Hartree): 0.122213
Internal energy at 0 K (Hartree): -474.961953
Internal energy at 298.15 K (Hartree): -474.953309
Enthalpy at 298.15 K (Hartree): -474.952365
Free energy at 298.15 K (Hartree): -474.995475
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1536.5084972561
Atomization energy at 298.15 K (kcal/mol): -1545.304290909
Atomization enthalpy at 298.15 K (kcal/mol): -1554.1942109121
Atomization free energy at 298.15 K (kcal/mol): -1427.525244172