Molecule SMILES: CC1C=CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.94536, 1.49793, 1.12402
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1094.8071
Zero-point vibrational energy (Hartree): 0.135049
Internal energy at 0 K (Hartree): -421.834117
Internal energy at 298.15 K (Hartree): -421.825957
Enthalpy at 298.15 K (Hartree): -421.825013
Free energy at 298.15 K (Hartree): -421.867026
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1741.5702808391
Atomization energy at 298.15 K (kcal/mol): -1751.5595966101
Atomization enthalpy at 298.15 K (kcal/mol): -1761.0425126181
Atomization free energy at 298.15 K (kcal/mol): -1626.0810144431