Molecule SMILES: CC12OC1COC2CO
Rotational constants A, B, C (GHz): 2.51877, 1.45771, 1.08738
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1151.5658
Zero-point vibrational energy (Hartree): 0.15858
Internal energy at 0 K (Hartree): -460.147732
Internal energy at 298.15 K (Hartree): -460.138999
Enthalpy at 298.15 K (Hartree): -460.138055
Free energy at 298.15 K (Hartree): -460.181105
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1801.3480431971
Atomization energy at 298.15 K (kcal/mol): -1812.75427429
Atomization enthalpy at 298.15 K (kcal/mol): -1823.423182308
Atomization free energy at 298.15 K (kcal/mol): -1672.5229555331