Molecule SMILES: CCC(CCOC)OC
Rotational constants A, B, C (GHz): 3.08214, 0.69262, 0.59191
Dipole moment mu (Debye): 1.596
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1980.7317
Zero-point vibrational energy (Hartree): 0.225426
Internal energy at 0 K (Hartree): -426.610412
Internal energy at 298.15 K (Hartree): -426.598296
Enthalpy at 298.15 K (Hartree): -426.597351
Free energy at 298.15 K (Hartree): -426.649229
Heat capacity at 298.15 K (cal/mol K): 41.436
Atomization energy at 0 K (kcal/mol): -2227.3319003381
Atomization energy at 298.15 K (kcal/mol): -2241.9472124571
Atomization enthalpy at 298.15 K (kcal/mol): -2256.1734689961
Atomization free energy at 298.15 K (kcal/mol): -2062.066110026