Molecule SMILES: OCCC1=CC(O)CC1
Rotational constants A, B, C (GHz): 4.442, 0.72296, 0.66864
Dipole moment mu (Debye): 2.2959
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1697.3604
Zero-point vibrational energy (Hartree): 0.182205
Internal energy at 0 K (Hartree): -424.233593
Internal energy at 298.15 K (Hartree): -424.223711
Enthalpy at 298.15 K (Hartree): -424.222767
Free energy at 298.15 K (Hartree): -424.269527
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1991.5598262951
Atomization energy at 298.15 K (kcal/mol): -2004.022782544
Atomization enthalpy at 298.15 K (kcal/mol): -2015.877682572
Atomization free energy at 298.15 K (kcal/mol): -1851.22685108