Molecule SMILES: CC1CCOCC1CO
Rotational constants A, B, C (GHz): 2.3806, 1.25726, 0.95155
Dipole moment mu (Debye): 2.5938
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1320.8977
Zero-point vibrational energy (Hartree): 0.206766
Internal energy at 0 K (Hartree): -425.430659
Internal energy at 298.15 K (Hartree): -425.421178
Enthalpy at 298.15 K (Hartree): -425.420234
Free energy at 298.15 K (Hartree): -425.464605
Heat capacity at 298.15 K (cal/mol K): 36.24
Atomization energy at 0 K (kcal/mol): -2114.8778949751
Atomization energy at 298.15 K (kcal/mol): -2129.369587821
Atomization enthalpy at 298.15 K (kcal/mol): -2142.410479859
Atomization free energy at 298.15 K (kcal/mol): -1959.926470096