Molecule SMILES: CCC(O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.70053, 1.05784, 0.9936
Dipole moment mu (Debye): 2.8544
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1374.1519
Zero-point vibrational energy (Hartree): 0.203478
Internal energy at 0 K (Hartree): -425.413923
Internal energy at 298.15 K (Hartree): -425.403411
Enthalpy at 298.15 K (Hartree): -425.402466
Free energy at 298.15 K (Hartree): -425.449415
Heat capacity at 298.15 K (cal/mol K): 38.798
Atomization energy at 0 K (kcal/mol): -2104.3759043511
Atomization energy at 298.15 K (kcal/mol): -2118.220635418
Atomization enthalpy at 298.15 K (kcal/mol): -2131.260899947
Atomization free energy at 298.15 K (kcal/mol): -1950.394608386