Molecule SMILES: CC1C=CC2(CO)OC12
Rotational constants A, B, C (GHz): 3.97674, 1.1245, 1.00042
Dipole moment mu (Debye): 1.977
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1234.8973
Zero-point vibrational energy (Hartree): 0.158752
Internal energy at 0 K (Hartree): -423.013184
Internal energy at 298.15 K (Hartree): -423.004546
Enthalpy at 298.15 K (Hartree): -423.003601
Free energy at 298.15 K (Hartree): -423.046532
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1853.5938150281
Atomization energy at 298.15 K (kcal/mol): -1865.0602869851
Atomization enthalpy at 298.15 K (kcal/mol): -1875.7285674941
Atomization free energy at 298.15 K (kcal/mol): -1725.0090633111