Molecule SMILES: Cc1cc(n(c1C)C)N
Rotational constants A, B, C (GHz): 2.37147, 1.52006, 0.94625
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1282.9684
Zero-point vibrational energy (Hartree): 0.181932
Internal energy at 0 K (Hartree): -383.314782
Internal energy at 298.15 K (Hartree): -383.304282
Enthalpy at 298.15 K (Hartree): -383.303338
Free energy at 298.15 K (Hartree): -383.35029
Heat capacity at 298.15 K (cal/mol K): 37.646
Atomization energy at 0 K (kcal/mol): -2018.30739742
Atomization energy at 298.15 K (kcal/mol): -2030.382553107
Atomization enthalpy at 298.15 K (kcal/mol): -2042.237453135
Atomization free energy at 298.15 K (kcal/mol): -1877.602936877