Molecule SMILES: CC(CO)C1OCC1O
Rotational constants A, B, C (GHz): 2.57167, 1.13716, 0.86462
Dipole moment mu (Debye): 3.5339
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1368.8197
Zero-point vibrational energy (Hartree): 0.180545
Internal energy at 0 K (Hartree): -461.332268
Internal energy at 298.15 K (Hartree): -461.321943
Enthalpy at 298.15 K (Hartree): -461.320999
Free energy at 298.15 K (Hartree): -461.368109
Heat capacity at 298.15 K (cal/mol K): 37.01
Atomization energy at 0 K (kcal/mol): -1916.8034241071
Atomization energy at 298.15 K (kcal/mol): -1928.98776636
Atomization enthalpy at 298.15 K (kcal/mol): -1940.842666388
Atomization free energy at 298.15 K (kcal/mol): -1776.1560668831