Molecule SMILES: Cc1cc(n(c1)C)OC
Rotational constants A, B, C (GHz): 2.50029, 1.32798, 0.88181
Dipole moment mu (Debye): 1.2523
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1350.2726
Zero-point vibrational energy (Hartree): 0.169941
Internal energy at 0 K (Hartree): -403.178843
Internal energy at 298.15 K (Hartree): -403.168796
Enthalpy at 298.15 K (Hartree): -403.167852
Free energy at 298.15 K (Hartree): -403.214237
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -1945.275389964
Atomization energy at 298.15 K (kcal/mol): -1956.746254484
Atomization enthalpy at 298.15 K (kcal/mol): -1968.008158507
Atomization free energy at 298.15 K (kcal/mol): -1811.2369575281