Molecule SMILES: CC1(CCOCO1)C
Rotational constants A, B, C (GHz): 3.25319, 1.7789, 1.59889
Dipole moment mu (Debye): 1.8714
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 922.7884
Zero-point vibrational energy (Hartree): 0.177503
Internal energy at 0 K (Hartree): -386.153098
Internal energy at 298.15 K (Hartree): -386.145112
Enthalpy at 298.15 K (Hartree): -386.144168
Free energy at 298.15 K (Hartree): -386.184711
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1844.8965402881
Atomization energy at 298.15 K (kcal/mol): -1857.660073348
Atomization enthalpy at 298.15 K (kcal/mol): -1868.92260488
Atomization free energy at 298.15 K (kcal/mol): -1710.9792170891