Molecule SMILES: CC1=CC2(O)C3OC2C13
Rotational constants A, B, C (GHz): 3.25359, 1.54887, 1.19431
Dipole moment mu (Debye): 3.1388
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1041.0363
Zero-point vibrational energy (Hartree): 0.13435
Internal energy at 0 K (Hartree): -421.746812
Internal energy at 298.15 K (Hartree): -421.739103
Enthalpy at 298.15 K (Hartree): -421.738159
Free energy at 298.15 K (Hartree): -421.778549
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1686.785607594
Atomization energy at 298.15 K (kcal/mol): -1697.057929924
Atomization enthalpy at 298.15 K (kcal/mol): -1706.5408459321
Atomization free energy at 298.15 K (kcal/mol): -1570.56090065