Molecule SMILES: CC12COC1CC(O)C2
Rotational constants A, B, C (GHz): 2.51493, 1.59707, 1.4142
Dipole moment mu (Debye): 2.6624
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1046.1883
Zero-point vibrational energy (Hartree): 0.184047
Internal energy at 0 K (Hartree): -424.229616
Internal energy at 298.15 K (Hartree): -424.221522
Enthalpy at 298.15 K (Hartree): -424.220578
Free energy at 298.15 K (Hartree): -424.261687
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1989.0642230021
Atomization energy at 298.15 K (kcal/mol): -2002.649165343
Atomization enthalpy at 298.15 K (kcal/mol): -2014.504065371
Atomization free energy at 298.15 K (kcal/mol): -1846.30718052