Molecule SMILES: CC(C)C1C2OCOC12
Rotational constants A, B, C (GHz): 2.84248, 1.26854, 1.12705
Dipole moment mu (Debye): 1.0231
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1205.0696
Zero-point vibrational energy (Hartree): 0.182151
Internal energy at 0 K (Hartree): -424.205862
Internal energy at 298.15 K (Hartree): -424.196899
Enthalpy at 298.15 K (Hartree): -424.195955
Free energy at 298.15 K (Hartree): -424.240082
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1974.1583742161
Atomization energy at 298.15 K (kcal/mol): -1987.198011236
Atomization enthalpy at 298.15 K (kcal/mol): -1999.0529112641
Atomization free energy at 298.15 K (kcal/mol): -1832.749848575