Molecule SMILES: Cc1cc(n(c1N)C)C
Rotational constants A, B, C (GHz): 2.40791, 1.50634, 0.94774
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1286.3598
Zero-point vibrational energy (Hartree): 0.181865
Internal energy at 0 K (Hartree): -383.315939
Internal energy at 298.15 K (Hartree): -383.305403
Enthalpy at 298.15 K (Hartree): -383.304459
Free energy at 298.15 K (Hartree): -383.351622
Heat capacity at 298.15 K (cal/mol K): 37.667
Atomization energy at 0 K (kcal/mol): -2019.033425333
Atomization energy at 298.15 K (kcal/mol): -2031.0859906961
Atomization enthalpy at 298.15 K (kcal/mol): -2042.940890724
Atomization free energy at 298.15 K (kcal/mol): -1878.4387788651