Molecule SMILES: CCC(O)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.60606, 0.89584, 0.8565
Dipole moment mu (Debye): 1.6227
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1510.1559
Zero-point vibrational energy (Hartree): 0.204502
Internal energy at 0 K (Hartree): -425.424384
Internal energy at 298.15 K (Hartree): -425.414259
Enthalpy at 298.15 K (Hartree): -425.413315
Free energy at 298.15 K (Hartree): -425.459742
Heat capacity at 298.15 K (cal/mol K): 37.712
Atomization energy at 0 K (kcal/mol): -2110.940276
Atomization energy at 298.15 K (kcal/mol): -2125.0278530501
Atomization enthalpy at 298.15 K (kcal/mol): -2138.068745088
Atomization free energy at 298.15 K (kcal/mol): -1956.874893829