Molecule SMILES: OC1COC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.1057, 1.63796, 1.16739
Dipole moment mu (Debye): 2.5912
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 985.418
Zero-point vibrational energy (Hartree): 0.102377
Internal energy at 0 K (Hartree): -473.785108
Internal energy at 298.15 K (Hartree): -473.778168
Enthalpy at 298.15 K (Hartree): -473.777224
Free energy at 298.15 K (Hartree): -473.816741
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1425.8792880651
Atomization energy at 298.15 K (kcal/mol): -1433.967251566
Atomization enthalpy at 298.15 K (kcal/mol): -1441.671179559
Atomization free energy at 298.15 K (kcal/mol): -1329.081632252