Molecule SMILES: CC(O)C12OCC1C2O
Rotational constants A, B, C (GHz): 2.64731, 1.37759, 1.13877
Dipole moment mu (Debye): 0.557
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1139.0072
Zero-point vibrational energy (Hartree): 0.157661
Internal energy at 0 K (Hartree): -460.112102
Internal energy at 298.15 K (Hartree): -460.103007
Enthalpy at 298.15 K (Hartree): -460.102063
Free energy at 298.15 K (Hartree): -460.145815
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1778.9898975271
Atomization energy at 298.15 K (kcal/mol): -1790.168970362
Atomization enthalpy at 298.15 K (kcal/mol): -1800.83787838
Atomization free energy at 298.15 K (kcal/mol): -1650.378162923