Molecule SMILES: CC1=C(C)C(O)C(O)C1
Rotational constants A, B, C (GHz): 2.12916, 1.56605, 1.04106
Dipole moment mu (Debye): 2.4034
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1220.7327
Zero-point vibrational energy (Hartree): 0.181624
Internal energy at 0 K (Hartree): -424.250837
Internal energy at 298.15 K (Hartree): -424.241204
Enthalpy at 298.15 K (Hartree): -424.24026
Free energy at 298.15 K (Hartree): -424.284804
Heat capacity at 298.15 K (cal/mol K): 36.65
Atomization energy at 0 K (kcal/mol): -2002.3805914911
Atomization energy at 298.15 K (kcal/mol): -2014.999797481
Atomization enthalpy at 298.15 K (kcal/mol): -2026.854697509
Atomization free energy at 298.15 K (kcal/mol): -1860.8133060731