Molecule SMILES: CC12COCC1COC2
Rotational constants A, B, C (GHz): 2.29238, 1.75978, 1.36114
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1046.4543
Zero-point vibrational energy (Hartree): 0.185139
Internal energy at 0 K (Hartree): -424.239329
Internal energy at 298.15 K (Hartree): -424.231407
Enthalpy at 298.15 K (Hartree): -424.230463
Free energy at 298.15 K (Hartree): -424.271698
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1995.1592179191
Atomization energy at 298.15 K (kcal/mol): -2008.852091808
Atomization enthalpy at 298.15 K (kcal/mol): -2020.706991836
Atomization free energy at 298.15 K (kcal/mol): -1852.589173119