Molecule SMILES: C1CC12C(=CCO2)C=O
Rotational constants A, B, C (GHz): 2.47469, 1.7258, 1.11449
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1073.9213
Zero-point vibrational energy (Hartree): 0.135
Internal energy at 0 K (Hartree): -421.826506
Internal energy at 298.15 K (Hartree): -421.818435
Enthalpy at 298.15 K (Hartree): -421.817491
Free energy at 298.15 K (Hartree): -421.859552
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1736.7943098401
Atomization energy at 298.15 K (kcal/mol): -1746.839473912
Atomization enthalpy at 298.15 K (kcal/mol): -1756.32238992
Atomization free energy at 298.15 K (kcal/mol): -1621.3910121771