Molecule SMILES: OCC1=CC(O)CC1O
Rotational constants A, B, C (GHz): 2.5021, 1.21058, 0.99456
Dipole moment mu (Debye): 2.1105
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1248.1418
Zero-point vibrational energy (Hartree): 0.158912
Internal energy at 0 K (Hartree): -460.15918
Internal energy at 298.15 K (Hartree): -460.149954
Enthalpy at 298.15 K (Hartree): -460.14901
Free energy at 298.15 K (Hartree): -460.1933
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1808.5317662291
Atomization energy at 298.15 K (kcal/mol): -1819.628635385
Atomization enthalpy at 298.15 K (kcal/mol): -1830.297543403
Atomization free energy at 298.15 K (kcal/mol): -1680.1754277881