Molecule SMILES: C1C=CC(=O)CO1
Rotational constants A, B, C (GHz): 5.05677, 2.64969, 1.8156
Dipole moment mu (Debye): 3.3389
Isotropic polarizability alpha (Bohr^3): 56.89
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 661.686
Zero-point vibrational energy (Hartree): 0.102711
Internal energy at 0 K (Hartree): -344.47209
Internal energy at 298.15 K (Hartree): -344.466173
Enthalpy at 298.15 K (Hartree): -344.465228
Free energy at 298.15 K (Hartree): -344.501882
Heat capacity at 298.15 K (cal/mol K): 21.838
Atomization energy at 0 K (kcal/mol): -1322.433801906
Atomization energy at 298.15 K (kcal/mol): -1330.27515437
Atomization enthalpy at 298.15 K (kcal/mol): -1337.386713867
Atomization free energy at 298.15 K (kcal/mol): -1236.6137885391