Molecule SMILES: CCC(O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.51795, 1.14279, 0.97364
Dipole moment mu (Debye): 1.52
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1295.0234
Zero-point vibrational energy (Hartree): 0.156714
Internal energy at 0 K (Hartree): -460.156846
Internal energy at 298.15 K (Hartree): -460.14725
Enthalpy at 298.15 K (Hartree): -460.146306
Free energy at 298.15 K (Hartree): -460.191979
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1807.0671602231
Atomization energy at 298.15 K (kcal/mol): -1817.9318510491
Atomization enthalpy at 298.15 K (kcal/mol): -1828.600759067
Atomization free energy at 298.15 K (kcal/mol): -1679.346488399