Molecule SMILES: OCC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.12153, 1.85901, 1.61233
Dipole moment mu (Debye): 2.0151
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 827.6506
Zero-point vibrational energy (Hartree): 0.13036
Internal energy at 0 K (Hartree): -383.639385
Internal energy at 298.15 K (Hartree): -383.632622
Enthalpy at 298.15 K (Hartree): -383.631678
Free energy at 298.15 K (Hartree): -383.670379
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1523.222249199
Atomization energy at 298.15 K (kcal/mol): -1533.1990147901
Atomization enthalpy at 298.15 K (kcal/mol): -1542.089562302
Atomization free energy at 298.15 K (kcal/mol): -1415.6584214731