Molecule SMILES: COC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.77355, 1.60627, 1.22788
Dipole moment mu (Debye): 2.9673
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1025.1055
Zero-point vibrational energy (Hartree): 0.12398
Internal energy at 0 K (Hartree): -437.826251
Internal energy at 298.15 K (Hartree): -437.81862
Enthalpy at 298.15 K (Hartree): -437.817676
Free energy at 298.15 K (Hartree): -437.858948
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1588.0301237011
Atomization energy at 298.15 K (kcal/mol): -1597.4622114801
Atomization enthalpy at 298.15 K (kcal/mol): -1606.352131483
Atomization free energy at 298.15 K (kcal/mol): -1478.785199364