Molecule SMILES: CCC1=CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.2176, 1.00268, 0.84425
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1428.031
Zero-point vibrational energy (Hartree): 0.182537
Internal energy at 0 K (Hartree): -424.242894
Internal energy at 298.15 K (Hartree): -424.233443
Enthalpy at 298.15 K (Hartree): -424.232499
Free energy at 298.15 K (Hartree): -424.277472
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1997.396287504
Atomization energy at 298.15 K (kcal/mol): -2010.1297001321
Atomization enthalpy at 298.15 K (kcal/mol): -2021.9846001601
Atomization free energy at 298.15 K (kcal/mol): -1856.212410085