Molecule SMILES: Cc1c(cco1)CCO
Rotational constants A, B, C (GHz): 3.08314, 0.96899, 0.78139
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1455.962
Zero-point vibrational energy (Hartree): 0.158607
Internal energy at 0 K (Hartree): -423.05814
Internal energy at 298.15 K (Hartree): -423.048697
Enthalpy at 298.15 K (Hartree): -423.047753
Free energy at 298.15 K (Hartree): -423.093419
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1881.8041096321
Atomization energy at 298.15 K (kcal/mol): -1892.7654368441
Atomization enthalpy at 298.15 K (kcal/mol): -1903.434344862
Atomization free energy at 298.15 K (kcal/mol): -1754.431077794