Molecule SMILES: COC1C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.27649, 1.44688, 1.34115
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1059.4567
Zero-point vibrational energy (Hartree): 0.122045
Internal energy at 0 K (Hartree): -474.962505
Internal energy at 298.15 K (Hartree): -474.953801
Enthalpy at 298.15 K (Hartree): -474.952857
Free energy at 298.15 K (Hartree): -474.996187
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1536.8548822241
Atomization energy at 298.15 K (kcal/mol): -1545.613025337
Atomization enthalpy at 298.15 K (kcal/mol): -1554.5029453401
Atomization free energy at 298.15 K (kcal/mol): -1427.97203058