Molecule SMILES: CC12OCC1OC2CO
Rotational constants A, B, C (GHz): 2.67515, 1.32891, 1.18653
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1135.8954
Zero-point vibrational energy (Hartree): 0.15819
Internal energy at 0 K (Hartree): -460.118744
Internal energy at 298.15 K (Hartree): -460.110019
Enthalpy at 298.15 K (Hartree): -460.109075
Free energy at 298.15 K (Hartree): -460.152192
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1783.1578123051
Atomization energy at 298.15 K (kcal/mol): -1794.5690634701
Atomization enthalpy at 298.15 K (kcal/mol): -1805.2379714881
Atomization free energy at 298.15 K (kcal/mol): -1654.3797878161