Molecule SMILES: CC1=CC2CC1(CO)O2
Rotational constants A, B, C (GHz): 2.33465, 1.76035, 1.27016
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1053.348
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -422.982044
Internal energy at 298.15 K (Hartree): -422.973667
Enthalpy at 298.15 K (Hartree): -422.972723
Free energy at 298.15 K (Hartree): -423.014723
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1834.0531847681
Atomization energy at 298.15 K (kcal/mol): -1845.6834365741
Atomization enthalpy at 298.15 K (kcal/mol): -1856.352344592
Atomization free energy at 298.15 K (kcal/mol): -1705.0486295301