Molecule SMILES: CCCC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.03494, 0.83306, 0.78775
Dipole moment mu (Debye): 2.0873
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1615.9747
Zero-point vibrational energy (Hartree): 0.203547
Internal energy at 0 K (Hartree): -425.415818
Internal energy at 298.15 K (Hartree): -425.40524
Enthalpy at 298.15 K (Hartree): -425.404296
Free energy at 298.15 K (Hartree): -425.451524
Heat capacity at 298.15 K (cal/mol K): 39.631
Atomization energy at 0 K (kcal/mol): -2105.5650339061
Atomization energy at 298.15 K (kcal/mol): -2119.368349379
Atomization enthalpy at 298.15 K (kcal/mol): -2132.409241417
Atomization free energy at 298.15 K (kcal/mol): -1951.718024867