Molecule SMILES: OCC(O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.68747, 0.85445, 0.8233
Dipole moment mu (Debye): 2.6752
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1494.8511
Zero-point vibrational energy (Hartree): 0.182845
Internal energy at 0 K (Hartree): -424.234636
Internal energy at 298.15 K (Hartree): -424.225171
Enthalpy at 298.15 K (Hartree): -424.224227
Free energy at 298.15 K (Hartree): -424.269596
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1992.2143181821
Atomization energy at 298.15 K (kcal/mol): -2004.938945684
Atomization enthalpy at 298.15 K (kcal/mol): -2016.793845712
Atomization free energy at 298.15 K (kcal/mol): -1851.270149201