Molecule SMILES: CCC1OCC(O)C1=O
Rotational constants A, B, C (GHz): 2.96223, 1.18333, 0.94115
Dipole moment mu (Debye): 1.1222
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1279.5279
Zero-point vibrational energy (Hartree): 0.158069
Internal energy at 0 K (Hartree): -460.18322
Internal energy at 298.15 K (Hartree): -460.174049
Enthalpy at 298.15 K (Hartree): -460.173105
Free energy at 298.15 K (Hartree): -460.217507
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1823.6170825891
Atomization energy at 298.15 K (kcal/mol): -1834.7484647401
Atomization enthalpy at 298.15 K (kcal/mol): -1845.417372758
Atomization free energy at 298.15 K (kcal/mol): -1695.365538151