Molecule SMILES: OCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.48522, 1.67804, 1.20406
Dipole moment mu (Debye): 3.759
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 999.9987
Zero-point vibrational energy (Hartree): 0.154807
Internal energy at 0 K (Hartree): -384.977171
Internal energy at 298.15 K (Hartree): -384.969481
Enthalpy at 298.15 K (Hartree): -384.968537
Free energy at 298.15 K (Hartree): -385.009383
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1734.8433843591
Atomization energy at 298.15 K (kcal/mol): -1746.015554595
Atomization enthalpy at 298.15 K (kcal/mol): -1756.092094117
Atomization free energy at 298.15 K (kcal/mol): -1614.672900823