Molecule SMILES: Cc1cc(oc1)C2CC2
Rotational constants A, B, C (GHz): 5.46233, 0.93209, 0.85418
Dipole moment mu (Debye): 0.5436
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1406.9537
Zero-point vibrational energy (Hartree): 0.15979
Internal energy at 0 K (Hartree): -385.916572
Internal energy at 298.15 K (Hartree): -385.908094
Enthalpy at 298.15 K (Hartree): -385.90715
Free energy at 298.15 K (Hartree): -385.950113
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1929.644768283
Atomization energy at 298.15 K (kcal/mol): -1941.212269189
Atomization enthalpy at 298.15 K (kcal/mol): -1951.881177207
Atomization free energy at 298.15 K (kcal/mol): -1801.437149475