Molecule SMILES: CC1C=CC2(CO2)C1O
Rotational constants A, B, C (GHz): 3.08145, 1.38933, 1.11958
Dipole moment mu (Debye): 3.0719
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1133.3813
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -423.009024
Internal energy at 298.15 K (Hartree): -423.000478
Enthalpy at 298.15 K (Hartree): -422.999534
Free energy at 298.15 K (Hartree): -423.041994
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1850.9833775881
Atomization energy at 298.15 K (kcal/mol): -1862.5075803731
Atomization enthalpy at 298.15 K (kcal/mol): -1873.176488391
Atomization free energy at 298.15 K (kcal/mol): -1722.1614274691