Molecule SMILES: C1C2C3CC4OC2C13O4
Rotational constants A, B, C (GHz): 3.2299, 2.02454, 1.96007
Dipole moment mu (Debye): 1.7397
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 801.6841
Zero-point vibrational energy (Hartree): 0.139275
Internal energy at 0 K (Hartree): -421.7415
Internal energy at 298.15 K (Hartree): -421.735945
Enthalpy at 298.15 K (Hartree): -421.735001
Free energy at 298.15 K (Hartree): -421.770998
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1683.452279786
Atomization energy at 298.15 K (kcal/mol): -1695.0762565021
Atomization enthalpy at 298.15 K (kcal/mol): -1704.5591725101
Atomization free energy at 298.15 K (kcal/mol): -1565.8225801911