Molecule SMILES: Cc1c(cco1)C(C)C
Rotational constants A, B, C (GHz): 2.48544, 1.24224, 1.01627
Dipole moment mu (Debye): 0.6589
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1297.6328
Zero-point vibrational energy (Hartree): 0.181529
Internal energy at 0 K (Hartree): -387.137793
Internal energy at 298.15 K (Hartree): -387.128073
Enthalpy at 298.15 K (Hartree): -387.127129
Free energy at 298.15 K (Hartree): -387.172835
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -2068.1203168581
Atomization energy at 298.15 K (kcal/mol): -2080.6855570741
Atomization enthalpy at 298.15 K (kcal/mol): -2092.540457102
Atomization free energy at 298.15 K (kcal/mol): -1927.4836272871