Molecule SMILES: CC(O)C1(O)CCCC1
Rotational constants A, B, C (GHz): 2.77079, 1.20121, 1.06998
Dipole moment mu (Debye): 2.1677
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1265.9449
Zero-point vibrational energy (Hartree): 0.205784
Internal energy at 0 K (Hartree): -425.447718
Internal energy at 298.15 K (Hartree): -425.438092
Enthalpy at 298.15 K (Hartree): -425.437148
Free energy at 298.15 K (Hartree): -425.481987
Heat capacity at 298.15 K (cal/mol K): 37.641
Atomization energy at 0 K (kcal/mol): -2125.5825710061
Atomization energy at 298.15 K (kcal/mol): -2139.983275047
Atomization enthalpy at 298.15 K (kcal/mol): -2153.024167085
Atomization free energy at 298.15 K (kcal/mol): -1970.8338315341