Molecule SMILES: C1C2CC11OC1C=CC2
Rotational constants A, B, C (GHz): 2.41381, 2.17658, 1.44628
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 942.5813
Zero-point vibrational energy (Hartree): 0.161456
Internal energy at 0 K (Hartree): -385.841396
Internal energy at 298.15 K (Hartree): -385.834571
Enthalpy at 298.15 K (Hartree): -385.833627
Free energy at 298.15 K (Hartree): -385.872101
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1882.471151699
Atomization energy at 298.15 K (kcal/mol): -1895.075924982
Atomization enthalpy at 298.15 K (kcal/mol): -1905.744833
Atomization free energy at 298.15 K (kcal/mol): -1752.483917367