Molecule SMILES: OCC1(O)CCCC1=O
Rotational constants A, B, C (GHz): 2.19359, 1.50324, 1.30953
Dipole moment mu (Debye): 2.9228
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1088.1265
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -460.192506
Internal energy at 298.15 K (Hartree): -460.183646
Enthalpy at 298.15 K (Hartree): -460.182701
Free energy at 298.15 K (Hartree): -460.226014
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1829.4441311631
Atomization energy at 298.15 K (kcal/mol): -1840.7706686131
Atomization enthalpy at 298.15 K (kcal/mol): -1851.438949122
Atomization free energy at 298.15 K (kcal/mol): -1700.703757214