Molecule SMILES: Cc1cc(n(c1)C)C
Rotational constants A, B, C (GHz): 3.79897, 1.62287, 1.1618
Dipole moment mu (Debye): 1.9086
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1071.4445
Zero-point vibrational energy (Hartree): 0.164975
Internal energy at 0 K (Hartree): -327.975869
Internal energy at 298.15 K (Hartree): -327.966798
Enthalpy at 298.15 K (Hartree): -327.965854
Free energy at 298.15 K (Hartree): -328.010147
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1858.431281909
Atomization energy at 298.15 K (kcal/mol): -1869.626042469
Atomization enthalpy at 298.15 K (kcal/mol): -1880.295577996
Atomization free energy at 298.15 K (kcal/mol): -1733.075691506