Molecule SMILES: CC1(OCCO1)CCO
Rotational constants A, B, C (GHz): 2.61453, 1.1284, 0.9854
Dipole moment mu (Debye): 2.1488
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1310.8679
Zero-point vibrational energy (Hartree): 0.18105
Internal energy at 0 K (Hartree): -461.364807
Internal energy at 298.15 K (Hartree): -461.354931
Enthalpy at 298.15 K (Hartree): -461.353987
Free energy at 298.15 K (Hartree): -461.400088
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1937.2219394581
Atomization energy at 298.15 K (kcal/mol): -1949.6880332521
Atomization enthalpy at 298.15 K (kcal/mol): -1961.5429332801
Atomization free energy at 298.15 K (kcal/mol): -1796.223177194