Molecule SMILES: CCCc1cc(co1)O
Rotational constants A, B, C (GHz): 5.5212, 0.74188, 0.69022
Dipole moment mu (Debye): 1.982
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1659.5691
Zero-point vibrational energy (Hartree): 0.158586
Internal energy at 0 K (Hartree): -423.058948
Internal energy at 298.15 K (Hartree): -423.049608
Enthalpy at 298.15 K (Hartree): -423.048664
Free energy at 298.15 K (Hartree): -423.093821
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1882.3111369041
Atomization energy at 298.15 K (kcal/mol): -1893.3370975431
Atomization enthalpy at 298.15 K (kcal/mol): -1904.006005561
Atomization free energy at 298.15 K (kcal/mol): -1754.6833364121