Molecule SMILES: CC1C2OC2C=CC1O
Rotational constants A, B, C (GHz): 2.378, 1.80858, 1.37711
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1010.3702
Zero-point vibrational energy (Hartree): 0.160483
Internal energy at 0 K (Hartree): -423.021361
Internal energy at 298.15 K (Hartree): -423.013461
Enthalpy at 298.15 K (Hartree): -423.012517
Free energy at 298.15 K (Hartree): -423.053273
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1858.7249561211
Atomization energy at 298.15 K (kcal/mol): -1870.65452972
Atomization enthalpy at 298.15 K (kcal/mol): -1881.323437738
Atomization free energy at 298.15 K (kcal/mol): -1729.23910148