Molecule SMILES: CCC1OC2C(OC)C12
Rotational constants A, B, C (GHz): 2.50306, 1.28761, 1.07378
Dipole moment mu (Debye): 1.3304
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1253.7681
Zero-point vibrational energy (Hartree): 0.181036
Internal energy at 0 K (Hartree): -424.170395
Internal energy at 298.15 K (Hartree): -424.160985
Enthalpy at 298.15 K (Hartree): -424.160041
Free energy at 298.15 K (Hartree): -424.204926
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1951.9025125131
Atomization energy at 298.15 K (kcal/mol): -1964.66165301
Atomization enthalpy at 298.15 K (kcal/mol): -1976.516553038
Atomization free energy at 298.15 K (kcal/mol): -1810.689142171