Molecule SMILES: CCC1OC2C(C)OC12
Rotational constants A, B, C (GHz): 2.76063, 1.25505, 1.16832
Dipole moment mu (Debye): 0.9718
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1205.9994
Zero-point vibrational energy (Hartree): 0.181723
Internal energy at 0 K (Hartree): -424.196403
Internal energy at 298.15 K (Hartree): -424.187459
Enthalpy at 298.15 K (Hartree): -424.186515
Free energy at 298.15 K (Hartree): -424.230165
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1968.222766585
Atomization energy at 298.15 K (kcal/mol): -1981.274326276
Atomization enthalpy at 298.15 K (kcal/mol): -1993.129226304
Atomization free energy at 298.15 K (kcal/mol): -1826.526841822