Molecule SMILES: OCCOC1CC1CO
Rotational constants A, B, C (GHz): 2.82778, 0.8087, 0.69074
Dipole moment mu (Debye): 1.3108
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1668.4951
Zero-point vibrational energy (Hartree): 0.180483
Internal energy at 0 K (Hartree): -461.321171
Internal energy at 298.15 K (Hartree): -461.310728
Enthalpy at 298.15 K (Hartree): -461.309784
Free energy at 298.15 K (Hartree): -461.358213
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -1909.8399567341
Atomization energy at 298.15 K (kcal/mol): -1921.950252925
Atomization enthalpy at 298.15 K (kcal/mol): -1933.805152953
Atomization free energy at 298.15 K (kcal/mol): -1769.946237819