Molecule SMILES: COC(C)C1=CCOC1
Rotational constants A, B, C (GHz): 3.4595, 0.91687, 0.87413
Dipole moment mu (Debye): 2.744
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1452.464
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -424.217186
Internal energy at 298.15 K (Hartree): -424.207244
Enthalpy at 298.15 K (Hartree): -424.206299
Free energy at 298.15 K (Hartree): -424.253053
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1981.2642861321
Atomization energy at 298.15 K (kcal/mol): -1993.689591841
Atomization enthalpy at 298.15 K (kcal/mol): -2005.54386436
Atomization free energy at 298.15 K (kcal/mol): -1840.8892678141