Molecule SMILES: OC1COCC2CC1O2
Rotational constants A, B, C (GHz): 2.55266, 1.73347, 1.30581
Dipole moment mu (Debye): 1.5766
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1012.0398
Zero-point vibrational energy (Hartree): 0.161495
Internal energy at 0 K (Hartree): -460.141792
Internal energy at 298.15 K (Hartree): -460.134304
Enthalpy at 298.15 K (Hartree): -460.13336
Free energy at 298.15 K (Hartree): -460.173472
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1797.6206397371
Atomization energy at 298.15 K (kcal/mol): -1809.808119535
Atomization enthalpy at 298.15 K (kcal/mol): -1820.477027553
Atomization free energy at 298.15 K (kcal/mol): -1667.733179336