Molecule SMILES: OC12C3COC1COC23
Rotational constants A, B, C (GHz): 2.28878, 2.00664, 1.71961
Dipole moment mu (Debye): 1.7174
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 888.2882
Zero-point vibrational energy (Hartree): 0.137499
Internal energy at 0 K (Hartree): -458.939073
Internal energy at 298.15 K (Hartree): -458.932038
Enthalpy at 298.15 K (Hartree): -458.931094
Free energy at 298.15 K (Hartree): -458.970244
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1670.7552626801
Atomization energy at 298.15 K (kcal/mol): -1681.449898567
Atomization enthalpy at 298.15 K (kcal/mol): -1690.932814575
Atomization free energy at 298.15 K (kcal/mol): -1553.91936197