Molecule SMILES: CC1C2OC(C)C=CC12
Rotational constants A, B, C (GHz): 2.74485, 1.39602, 1.23438
Dipole moment mu (Debye): 1.0313
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1146.6356
Zero-point vibrational energy (Hartree): 0.182628
Internal energy at 0 K (Hartree): -387.086248
Internal energy at 298.15 K (Hartree): -387.077524
Enthalpy at 298.15 K (Hartree): -387.07658
Free energy at 298.15 K (Hartree): -387.119422
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -2035.7753654531
Atomization energy at 298.15 K (kcal/mol): -2048.965604633
Atomization enthalpy at 298.15 K (kcal/mol): -2060.820504661
Atomization free energy at 298.15 K (kcal/mol): -1893.96648907