Molecule SMILES: CCOc1cc[nH]c1
Rotational constants A, B, C (GHz): 7.08343, 1.12807, 0.98513
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1179.0804
Zero-point vibrational energy (Hartree): 0.14294
Internal energy at 0 K (Hartree): -363.889603
Internal energy at 298.15 K (Hartree): -363.881674
Enthalpy at 298.15 K (Hartree): -363.88073
Free energy at 298.15 K (Hartree): -363.922139
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1667.9653576661
Atomization energy at 298.15 K (kcal/mol): -1678.099000507
Atomization enthalpy at 298.15 K (kcal/mol): -1687.582544024
Atomization free energy at 298.15 K (kcal/mol): -1554.631584685