Molecule SMILES: Cc1c(oc(c1O)C)C
Rotational constants A, B, C (GHz): 2.20636, 1.59435, 0.94182
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1260.9309
Zero-point vibrational energy (Hartree): 0.156361
Internal energy at 0 K (Hartree): -423.074525
Internal energy at 298.15 K (Hartree): -423.064061
Enthalpy at 298.15 K (Hartree): -423.063117
Free energy at 298.15 K (Hartree): -423.110173
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1892.0858445971
Atomization energy at 298.15 K (kcal/mol): -1902.40648512
Atomization enthalpy at 298.15 K (kcal/mol): -1913.075393138
Atomization free energy at 298.15 K (kcal/mol): -1764.94436358