Molecule SMILES: OCCC1CC(CO)C1
Rotational constants A, B, C (GHz): 5.44129, 0.56911, 0.5536
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 2027.8524
Zero-point vibrational energy (Hartree): 0.204653
Internal energy at 0 K (Hartree): -425.405546
Internal energy at 298.15 K (Hartree): -425.395009
Enthalpy at 298.15 K (Hartree): -425.394065
Free energy at 298.15 K (Hartree): -425.442067
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -2099.1192614581
Atomization energy at 298.15 K (kcal/mol): -2112.9483048001
Atomization enthalpy at 298.15 K (kcal/mol): -2125.989196838
Atomization free energy at 298.15 K (kcal/mol): -1945.783672254