Molecule SMILES: OC1COC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.14437, 1.65434, 1.17189
Dipole moment mu (Debye): 1.3572
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 980.0875
Zero-point vibrational energy (Hartree): 0.10271
Internal energy at 0 K (Hartree): -473.824873
Internal energy at 298.15 K (Hartree): -473.817913
Enthalpy at 298.15 K (Hartree): -473.816969
Free energy at 298.15 K (Hartree): -473.8565
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1450.8321834501
Atomization energy at 298.15 K (kcal/mol): -1458.907596771
Atomization enthalpy at 298.15 K (kcal/mol): -1466.611524764
Atomization free energy at 298.15 K (kcal/mol): -1354.030762583