Molecule SMILES: CN=C1OC=C(O)C=C1
Rotational constants A, B, C (GHz): 4.78599, 1.04975, 0.86554
Dipole moment mu (Debye): 3.128
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1287.0365
Zero-point vibrational energy (Hartree): 0.123808
Internal energy at 0 K (Hartree): -437.906195
Internal energy at 298.15 K (Hartree): -437.897822
Enthalpy at 298.15 K (Hartree): -437.896878
Free energy at 298.15 K (Hartree): -437.939297
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1638.1957031971
Atomization energy at 298.15 K (kcal/mol): -1647.162179298
Atomization enthalpy at 298.15 K (kcal/mol): -1656.052099301
Atomization free energy at 298.15 K (kcal/mol): -1529.204920005