Molecule SMILES: C1OC2(CN=CO2)C=C1
Rotational constants A, B, C (GHz): 4.18445, 1.31608, 1.30381
Dipole moment mu (Debye): 3.108
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1008.5932
Zero-point vibrational energy (Hartree): 0.125892
Internal energy at 0 K (Hartree): -437.907746
Internal energy at 298.15 K (Hartree): -437.900736
Enthalpy at 298.15 K (Hartree): -437.899792
Free energy at 298.15 K (Hartree): -437.939473
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1639.168969656
Atomization energy at 298.15 K (kcal/mol): -1648.990740524
Atomization enthalpy at 298.15 K (kcal/mol): -1657.880660527
Atomization free energy at 298.15 K (kcal/mol): -1529.3153615891