Molecule SMILES: CCOCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.64702, 0.95218, 0.79691
Dipole moment mu (Debye): 2.8613
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1560.1907
Zero-point vibrational energy (Hartree): 0.204159
Internal energy at 0 K (Hartree): -425.406459
Internal energy at 298.15 K (Hartree): -425.395931
Enthalpy at 298.15 K (Hartree): -425.394987
Free energy at 298.15 K (Hartree): -425.442723
Heat capacity at 298.15 K (cal/mol K): 38.241
Atomization energy at 0 K (kcal/mol): -2099.6921771751
Atomization energy at 298.15 K (kcal/mol): -2113.5268680981
Atomization enthalpy at 298.15 K (kcal/mol): -2126.567760136
Atomization free energy at 298.15 K (kcal/mol): -1946.1953181581