Molecule SMILES: CC1=CC2CC1OCO2
Rotational constants A, B, C (GHz): 2.69861, 1.68822, 1.52384
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 976.4288
Zero-point vibrational energy (Hartree): 0.161808
Internal energy at 0 K (Hartree): -423.030992
Internal energy at 298.15 K (Hartree): -423.023665
Enthalpy at 298.15 K (Hartree): -423.02272
Free energy at 298.15 K (Hartree): -423.062427
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1864.7684953001
Atomization energy at 298.15 K (kcal/mol): -1877.0576315561
Atomization enthalpy at 298.15 K (kcal/mol): -1887.725912065
Atomization free energy at 298.15 K (kcal/mol): -1734.9833188661