Molecule SMILES: OCC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.89882, 1.93119, 1.53155
Dipole moment mu (Debye): 2.2531
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 876.3436
Zero-point vibrational energy (Hartree): 0.128937
Internal energy at 0 K (Hartree): -420.8768
Internal energy at 298.15 K (Hartree): -420.868642
Enthalpy at 298.15 K (Hartree): -420.867698
Free energy at 298.15 K (Hartree): -420.910148
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1535.5264456711
Atomization energy at 298.15 K (kcal/mol): -1544.627208698
Atomization enthalpy at 298.15 K (kcal/mol): -1553.51775621
Atomization free energy at 298.15 K (kcal/mol): -1429.183750459