Molecule SMILES: OC12CC1COCOC2
Rotational constants A, B, C (GHz): 2.54544, 1.62287, 1.21595
Dipole moment mu (Debye): 1.4686
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1058.8333
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -460.139846
Internal energy at 298.15 K (Hartree): -460.132107
Enthalpy at 298.15 K (Hartree): -460.131162
Free energy at 298.15 K (Hartree): -460.171678
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1796.3995072231
Atomization energy at 298.15 K (kcal/mol): -1808.429482262
Atomization enthalpy at 298.15 K (kcal/mol): -1819.097762771
Atomization free energy at 298.15 K (kcal/mol): -1666.60742819