Molecule SMILES: CC1COCCCOC1
Rotational constants A, B, C (GHz): 2.23816, 1.45868, 1.01765
Dipole moment mu (Debye): 1.1427
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1265.7282
Zero-point vibrational energy (Hartree): 0.207092
Internal energy at 0 K (Hartree): -425.417512
Internal energy at 298.15 K (Hartree): -425.40838
Enthalpy at 298.15 K (Hartree): -425.407435
Free energy at 298.15 K (Hartree): -425.451209
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -2106.6280341521
Atomization energy at 298.15 K (kcal/mol): -2121.3387276391
Atomization enthalpy at 298.15 K (kcal/mol): -2134.378992168
Atomization free energy at 298.15 K (kcal/mol): -1951.520359532