Molecule SMILES: CCOc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.23614, 1.06884, 0.83601
Dipole moment mu (Debye): 0.9401
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1379.0248
Zero-point vibrational energy (Hartree): 0.146951
Internal energy at 0 K (Hartree): -439.105403
Internal energy at 298.15 K (Hartree): -439.096071
Enthalpy at 298.15 K (Hartree): -439.095127
Free energy at 298.15 K (Hartree): -439.140311
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1762.8578961551
Atomization energy at 298.15 K (kcal/mol): -1772.9996966131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.075608626
Atomization free energy at 298.15 K (kcal/mol): -1641.6294324451