Molecule SMILES: C1C2OC2C2=C1C=CO2
Rotational constants A, B, C (GHz): 3.97975, 1.58899, 1.23468
Dipole moment mu (Debye): 1.9975
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 959.9253
Zero-point vibrational energy (Hartree): 0.115218
Internal energy at 0 K (Hartree): -420.628809
Internal energy at 298.15 K (Hartree): -420.622621
Enthalpy at 298.15 K (Hartree): -420.621676
Free energy at 298.15 K (Hartree): -420.659296
Heat capacity at 298.15 K (cal/mol K): 25.114
Atomization energy at 0 K (kcal/mol): -1613.0802829811
Atomization energy at 298.15 K (kcal/mol): -1622.529941012
Atomization enthalpy at 298.15 K (kcal/mol): -1630.826237501
Atomization free energy at 298.15 K (kcal/mol): -1509.442151559