Molecule SMILES: OCC12CCOC1CO2
Rotational constants A, B, C (GHz): 2.88029, 1.44071, 1.21097
Dipole moment mu (Debye): 0.9955
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1077.2014
Zero-point vibrational energy (Hartree): 0.160399
Internal energy at 0 K (Hartree): -460.146107
Internal energy at 298.15 K (Hartree): -460.138078
Enthalpy at 298.15 K (Hartree): -460.137133
Free energy at 298.15 K (Hartree): -460.17878
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1800.328341072
Atomization energy at 298.15 K (kcal/mol): -1812.1763385011
Atomization enthalpy at 298.15 K (kcal/mol): -1822.8446190101
Atomization free energy at 298.15 K (kcal/mol): -1671.063997108