Molecule SMILES: CCc1c(cco1)CO
Rotational constants A, B, C (GHz): 2.27605, 1.2917, 0.88962
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1334.072
Zero-point vibrational energy (Hartree): 0.158844
Internal energy at 0 K (Hartree): -423.055206
Internal energy at 298.15 K (Hartree): -423.045866
Enthalpy at 298.15 K (Hartree): -423.044922
Free energy at 298.15 K (Hartree): -423.090479
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1879.9629982261
Atomization energy at 298.15 K (kcal/mol): -1890.9889588651
Atomization enthalpy at 298.15 K (kcal/mol): -1901.657866883
Atomization free energy at 298.15 K (kcal/mol): -1752.5862013341