Molecule SMILES: OCC1C2COCC12O
Rotational constants A, B, C (GHz): 2.30307, 1.41072, 1.12328
Dipole moment mu (Debye): 1.0823
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1149.3947
Zero-point vibrational energy (Hartree): 0.159237
Internal energy at 0 K (Hartree): -460.135283
Internal energy at 298.15 K (Hartree): -460.126441
Enthalpy at 298.15 K (Hartree): -460.125497
Free energy at 298.15 K (Hartree): -460.168727
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1793.5361836561
Atomization energy at 298.15 K (kcal/mol): -1804.874016268
Atomization enthalpy at 298.15 K (kcal/mol): -1815.542924286
Atomization free energy at 298.15 K (kcal/mol): -1664.7556491311