Molecule SMILES: CC1C=CC2OC12CO
Rotational constants A, B, C (GHz): 2.63023, 1.55625, 1.17621
Dipole moment mu (Debye): 1.655
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1091.3537
Zero-point vibrational energy (Hartree): 0.15895
Internal energy at 0 K (Hartree): -423.01311
Internal energy at 298.15 K (Hartree): -423.004569
Enthalpy at 298.15 K (Hartree): -423.003625
Free energy at 298.15 K (Hartree): -423.046203
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1853.5473793621
Atomization energy at 298.15 K (kcal/mol): -1865.0747196921
Atomization enthalpy at 298.15 K (kcal/mol): -1875.74362771
Atomization free energy at 298.15 K (kcal/mol): -1724.8026128501