Molecule SMILES: OCC1CC=C(CO)C1
Rotational constants A, B, C (GHz): 3.97809, 0.808, 0.75782
Dipole moment mu (Debye): 2.4296
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1556.7013
Zero-point vibrational energy (Hartree): 0.18207
Internal energy at 0 K (Hartree): -424.228684
Internal energy at 298.15 K (Hartree): -424.218885
Enthalpy at 298.15 K (Hartree): -424.217941
Free energy at 298.15 K (Hartree): -424.263903
Heat capacity at 298.15 K (cal/mol K): 35.68
Atomization energy at 0 K (kcal/mol): -1988.4793846141
Atomization energy at 298.15 K (kcal/mol): -2000.99442411
Atomization enthalpy at 298.15 K (kcal/mol): -2012.849324138
Atomization free energy at 298.15 K (kcal/mol): -1847.6977404641