Molecule SMILES: C1C2COCC3OC3C12
Rotational constants A, B, C (GHz): 2.43819, 1.96139, 1.36411
Dipole moment mu (Debye): 2.3503
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 982.0227
Zero-point vibrational energy (Hartree): 0.161517
Internal energy at 0 K (Hartree): -422.983083
Internal energy at 298.15 K (Hartree): -422.97572
Enthalpy at 298.15 K (Hartree): -422.974775
Free energy at 298.15 K (Hartree): -423.014719
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1834.7051666191
Atomization energy at 298.15 K (kcal/mol): -1846.9717125511
Atomization enthalpy at 298.15 K (kcal/mol): -1857.6399930601
Atomization free energy at 298.15 K (kcal/mol): -1705.046119494