Molecule SMILES: CCc1cc(on1)OC
Rotational constants A, B, C (GHz): 5.20248, 0.87177, 0.78952
Dipole moment mu (Debye): 1.9132
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1485.2394
Zero-point vibrational energy (Hartree): 0.146734
Internal energy at 0 K (Hartree): -439.083927
Internal energy at 298.15 K (Hartree): -439.074749
Enthalpy at 298.15 K (Hartree): -439.073805
Free energy at 298.15 K (Hartree): -439.118755
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1749.3815128711
Atomization energy at 298.15 K (kcal/mol): -1759.619949715
Atomization enthalpy at 298.15 K (kcal/mol): -1769.695861728
Atomization free energy at 298.15 K (kcal/mol): -1628.102848441