Molecule SMILES: OCC1(CO)C2COC12
Rotational constants A, B, C (GHz): 2.6884, 1.34032, 1.10441
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1147.7983
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -460.100076
Internal energy at 298.15 K (Hartree): -460.091432
Enthalpy at 298.15 K (Hartree): -460.090488
Free energy at 298.15 K (Hartree): -460.133375
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1771.4434742931
Atomization energy at 298.15 K (kcal/mol): -1782.905553687
Atomization enthalpy at 298.15 K (kcal/mol): -1793.5744617051
Atomization free energy at 298.15 K (kcal/mol): -1642.571950963