Molecule SMILES: Cc1cc(on1)C2CC2
Rotational constants A, B, C (GHz): 5.65809, 0.94456, 0.86922
Dipole moment mu (Debye): 2.9062
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1371.3704
Zero-point vibrational energy (Hartree): 0.147979
Internal energy at 0 K (Hartree): -401.947126
Internal energy at 298.15 K (Hartree): -401.938824
Enthalpy at 298.15 K (Hartree): -401.93788
Free energy at 298.15 K (Hartree): -401.980587
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1800.213506925
Atomization energy at 298.15 K (kcal/mol): -1811.002269162
Atomization enthalpy at 298.15 K (kcal/mol): -1821.078181175
Atomization free energy at 298.15 K (kcal/mol): -1678.333061364