Molecule SMILES: Cc1cc(n(n1)C)OC
Rotational constants A, B, C (GHz): 2.58356, 1.34349, 0.89892
Dipole moment mu (Debye): 2.7563
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1314.5908
Zero-point vibrational energy (Hartree): 0.158695
Internal energy at 0 K (Hartree): -419.228473
Internal energy at 298.15 K (Hartree): -419.218652
Enthalpy at 298.15 K (Hartree): -419.217708
Free energy at 298.15 K (Hartree): -419.26392
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1827.8144902901
Atomization energy at 298.15 K (kcal/mol): -1838.5379915911
Atomization enthalpy at 298.15 K (kcal/mol): -1849.206899609
Atomization free energy at 298.15 K (kcal/mol): -1700.1866897981