Molecule SMILES: CC1N=COC1C=O
Rotational constants A, B, C (GHz): 2.98, 2.1784, 1.5136
Dipole moment mu (Debye): 2.5744
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 840.3228
Zero-point vibrational energy (Hartree): 0.118549
Internal energy at 0 K (Hartree): -399.817354
Internal energy at 298.15 K (Hartree): -399.809882
Enthalpy at 298.15 K (Hartree): -399.808938
Free energy at 298.15 K (Hartree): -399.849952
Heat capacity at 298.15 K (cal/mol K): 26.447
Atomization energy at 0 K (kcal/mol): -1486.2952270761
Atomization energy at 298.15 K (kcal/mol): -1494.937908533
Atomization enthalpy at 298.15 K (kcal/mol): -1503.23546004
Atomization free energy at 298.15 K (kcal/mol): -1386.115297753