Molecule SMILES: OCC1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.20862, 0.99416, 0.80073
Dipole moment mu (Debye): 2.2077
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1431.9794
Zero-point vibrational energy (Hartree): 0.183149
Internal energy at 0 K (Hartree): -424.234863
Internal energy at 298.15 K (Hartree): -424.225642
Enthalpy at 298.15 K (Hartree): -424.224697
Free energy at 298.15 K (Hartree): -424.268742
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1992.3567627251
Atomization energy at 298.15 K (kcal/mol): -2005.234502423
Atomization enthalpy at 298.15 K (kcal/mol): -2017.088774942
Atomization free energy at 298.15 K (kcal/mol): -1850.7342565151