Molecule SMILES: C1C2OCC=CC=CC12
Rotational constants A, B, C (GHz): 2.79036, 1.72204, 1.26683
Dipole moment mu (Debye): 1.0418
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1021.7424
Zero-point vibrational energy (Hartree): 0.160103
Internal energy at 0 K (Hartree): -385.824966
Internal energy at 298.15 K (Hartree): -385.817335
Enthalpy at 298.15 K (Hartree): -385.816391
Free energy at 298.15 K (Hartree): -385.856646
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1872.1611788291
Atomization energy at 298.15 K (kcal/mol): -1884.260179858
Atomization enthalpy at 298.15 K (kcal/mol): -1894.929087876
Atomization free energy at 298.15 K (kcal/mol): -1742.785765772