Molecule SMILES: Cc1cc[nH]c1COC
Rotational constants A, B, C (GHz): 3.05628, 1.05186, 0.80493
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1454.6159
Zero-point vibrational energy (Hartree): 0.170798
Internal energy at 0 K (Hartree): -403.179344
Internal energy at 298.15 K (Hartree): -403.169696
Enthalpy at 298.15 K (Hartree): -403.168752
Free energy at 298.15 K (Hartree): -403.214594
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1945.5897719731
Atomization energy at 298.15 K (kcal/mol): -1957.311012584
Atomization enthalpy at 298.15 K (kcal/mol): -1968.572916607
Atomization free energy at 298.15 K (kcal/mol): -1811.460978241