Molecule SMILES: CC1=CC2(C)CC(C1)O2
Rotational constants A, B, C (GHz): 2.88185, 1.47892, 1.16511
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1149.8803
Zero-point vibrational energy (Hartree): 0.182549
Internal energy at 0 K (Hartree): -387.096116
Internal energy at 298.15 K (Hartree): -387.087744
Enthalpy at 298.15 K (Hartree): -387.0868
Free energy at 298.15 K (Hartree): -387.128369
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -2041.9676242651
Atomization energy at 298.15 K (kcal/mol): -2055.3787466131
Atomization enthalpy at 298.15 K (kcal/mol): -2067.233646641
Atomization free energy at 298.15 K (kcal/mol): -1899.5808120931