Molecule SMILES: OCCCOC1CC1O
Rotational constants A, B, C (GHz): 4.64961, 0.56738, 0.53666
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 2051.6482
Zero-point vibrational energy (Hartree): 0.180104
Internal energy at 0 K (Hartree): -461.320281
Internal energy at 298.15 K (Hartree): -461.309813
Enthalpy at 298.15 K (Hartree): -461.308869
Free energy at 298.15 K (Hartree): -461.357088
Heat capacity at 298.15 K (cal/mol K): 37.198
Atomization energy at 0 K (kcal/mol): -1909.2814737241
Atomization energy at 298.15 K (kcal/mol): -1921.3760821901
Atomization enthalpy at 298.15 K (kcal/mol): -1933.2309822181
Atomization free energy at 298.15 K (kcal/mol): -1769.240290194