Molecule SMILES: OC1C=CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.34745, 1.98623, 1.35907
Dipole moment mu (Debye): 2.062
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 981.7742
Zero-point vibrational energy (Hartree): 0.160962
Internal energy at 0 K (Hartree): -423.02218
Internal energy at 298.15 K (Hartree): -423.014655
Enthalpy at 298.15 K (Hartree): -423.013711
Free energy at 298.15 K (Hartree): -423.053476
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1859.2388859921
Atomization energy at 298.15 K (kcal/mol): -1871.4037754661
Atomization enthalpy at 298.15 K (kcal/mol): -1882.072683484
Atomization free energy at 298.15 K (kcal/mol): -1729.366485807