Molecule SMILES: Cc1cc(on1)C
Rotational constants A, B, C (GHz): 7.58248, 1.96879, 1.59392
Dipole moment mu (Debye): 3.0064
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 773.7674
Zero-point vibrational energy (Hartree): 0.113095
Internal energy at 0 K (Hartree): -324.592116
Internal energy at 298.15 K (Hartree): -324.585175
Enthalpy at 298.15 K (Hartree): -324.584231
Free energy at 298.15 K (Hartree): -324.623144
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1385.480258645
Atomization energy at 298.15 K (kcal/mol): -1393.567594637
Atomization enthalpy at 298.15 K (kcal/mol): -1401.272777648
Atomization free energy at 298.15 K (kcal/mol): -1293.6982822691