Molecule SMILES: CC1CCCOCCO1
Rotational constants A, B, C (GHz): 2.27396, 1.49151, 1.05364
Dipole moment mu (Debye): 0.5423
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1240.3309
Zero-point vibrational energy (Hartree): 0.207093
Internal energy at 0 K (Hartree): -425.425841
Internal energy at 298.15 K (Hartree): -425.416878
Enthalpy at 298.15 K (Hartree): -425.415934
Free energy at 298.15 K (Hartree): -425.459039
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -2111.8545566131
Atomization energy at 298.15 K (kcal/mol): -2126.6712991211
Atomization enthalpy at 298.15 K (kcal/mol): -2139.712191159
Atomization free energy at 298.15 K (kcal/mol): -1956.4337550021