Molecule SMILES: OC1C2N=COC12C=O
Rotational constants A, B, C (GHz): 2.89961, 1.53264, 1.28794
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 972.1572
Zero-point vibrational energy (Hartree): 0.100053
Internal energy at 0 K (Hartree): -473.810163
Internal energy at 298.15 K (Hartree): -473.802481
Enthalpy at 298.15 K (Hartree): -473.801537
Free energy at 298.15 K (Hartree): -473.842494
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1441.60152606
Atomization energy at 298.15 K (kcal/mol): -1449.2238778831
Atomization enthalpy at 298.15 K (kcal/mol): -1456.927805876
Atomization free energy at 298.15 K (kcal/mol): -1345.241871529