Molecule SMILES: C1CC12C=C(CO2)C=O
Rotational constants A, B, C (GHz): 4.85724, 0.98164, 0.87839
Dipole moment mu (Debye): 3.4359
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1303.7767
Zero-point vibrational energy (Hartree): 0.134957
Internal energy at 0 K (Hartree): -421.82746
Internal energy at 298.15 K (Hartree): -421.819309
Enthalpy at 298.15 K (Hartree): -421.818365
Free energy at 298.15 K (Hartree): -421.860738
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1737.392953426
Atomization energy at 298.15 K (kcal/mol): -1747.387916778
Atomization enthalpy at 298.15 K (kcal/mol): -1756.870832786
Atomization free energy at 298.15 K (kcal/mol): -1622.1352378511