Molecule SMILES: CC(C)CCOCCO
Rotational constants A, B, C (GHz): 4.21104, 0.52746, 0.48575
Dipole moment mu (Debye): 2.3067
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 2337.4139
Zero-point vibrational energy (Hartree): 0.226451
Internal energy at 0 K (Hartree): -426.624221
Internal energy at 298.15 K (Hartree): -426.61252
Enthalpy at 298.15 K (Hartree): -426.611576
Free energy at 298.15 K (Hartree): -426.662859
Heat capacity at 298.15 K (cal/mol K): 41.237
Atomization energy at 0 K (kcal/mol): -2235.997172119
Atomization energy at 298.15 K (kcal/mol): -2250.8729004731
Atomization enthalpy at 298.15 K (kcal/mol): -2265.0997845211
Atomization free energy at 298.15 K (kcal/mol): -2070.6190576961