Molecule SMILES: CCOc1cc(no1)O
Rotational constants A, B, C (GHz): 6.91283, 0.80883, 0.73074
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1505.8713
Zero-point vibrational energy (Hartree): 0.123494
Internal energy at 0 K (Hartree): -475.019164
Internal energy at 298.15 K (Hartree): -475.01061
Enthalpy at 298.15 K (Hartree): -475.009666
Free energy at 298.15 K (Hartree): -475.053183
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1572.4089146551
Atomization energy at 298.15 K (kcal/mol): -1581.2611841181
Atomization enthalpy at 298.15 K (kcal/mol): -1590.151104121
Atomization free energy at 298.15 K (kcal/mol): -1463.7375335441