Molecule SMILES: CCC(O)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.6113, 1.07823, 1.0157
Dipole moment mu (Debye): 2.0212
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1358.2565
Zero-point vibrational energy (Hartree): 0.204357
Internal energy at 0 K (Hartree): -425.42152
Internal energy at 298.15 K (Hartree): -425.411398
Enthalpy at 298.15 K (Hartree): -425.410454
Free energy at 298.15 K (Hartree): -425.456263
Heat capacity at 298.15 K (cal/mol K): 38.697
Atomization energy at 0 K (kcal/mol): -2109.143090224
Atomization energy at 298.15 K (kcal/mol): -2123.232549801
Atomization enthalpy at 298.15 K (kcal/mol): -2136.273441839
Atomization free energy at 298.15 K (kcal/mol): -1954.691790018