Molecule SMILES: C1CC(O1)C1=COC=C1
Rotational constants A, B, C (GHz): 4.68873, 1.05009, 0.93719
Dipole moment mu (Debye): 2.0293
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1243.1909
Zero-point vibrational energy (Hartree): 0.137542
Internal energy at 0 K (Hartree): -421.828892
Internal energy at 298.15 K (Hartree): -421.821338
Enthalpy at 298.15 K (Hartree): -421.820394
Free energy at 298.15 K (Hartree): -421.862074
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1738.2915463141
Atomization energy at 298.15 K (kcal/mol): -1748.6611325391
Atomization enthalpy at 298.15 K (kcal/mol): -1758.1440485471
Atomization free energy at 298.15 K (kcal/mol): -1622.973589875