Molecule SMILES: CC(C)C1OCC2OC12
Rotational constants A, B, C (GHz): 3.01949, 1.29247, 1.01734
Dipole moment mu (Debye): 1.9392
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1237.2703
Zero-point vibrational energy (Hartree): 0.181983
Internal energy at 0 K (Hartree): -424.217419
Internal energy at 298.15 K (Hartree): -424.208521
Enthalpy at 298.15 K (Hartree): -424.207576
Free energy at 298.15 K (Hartree): -424.251078
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -1981.4104957291
Atomization energy at 298.15 K (kcal/mol): -1994.4909208341
Atomization enthalpy at 298.15 K (kcal/mol): -2006.3451933531
Atomization free energy at 298.15 K (kcal/mol): -1839.649937539