Molecule SMILES: OCC1C(O)CCC1=O
Rotational constants A, B, C (GHz): 2.38943, 1.4512, 1.05129
Dipole moment mu (Debye): 4.8867
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1168.9692
Zero-point vibrational energy (Hartree): 0.159199
Internal energy at 0 K (Hartree): -460.191301
Internal energy at 298.15 K (Hartree): -460.182459
Enthalpy at 298.15 K (Hartree): -460.181515
Free energy at 298.15 K (Hartree): -460.224931
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1828.6879828181
Atomization energy at 298.15 K (kcal/mol): -1840.02581543
Atomization enthalpy at 298.15 K (kcal/mol): -1850.694723448
Atomization free energy at 298.15 K (kcal/mol): -1700.024164967