Molecule SMILES: Cc1cc([nH]c1)COC
Rotational constants A, B, C (GHz): 6.01829, 0.76428, 0.69793
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1665.2999
Zero-point vibrational energy (Hartree): 0.170716
Internal energy at 0 K (Hartree): -403.180112
Internal energy at 298.15 K (Hartree): -403.17042
Enthalpy at 298.15 K (Hartree): -403.169476
Free energy at 298.15 K (Hartree): -403.215426
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -1946.0716988851
Atomization energy at 298.15 K (kcal/mol): -1957.7653291
Atomization enthalpy at 298.15 K (kcal/mol): -1969.027233123
Atomization free energy at 298.15 K (kcal/mol): -1811.9830657291