Molecule SMILES: Cc1cc(c(n1C)C)N
Rotational constants A, B, C (GHz): 2.38055, 1.51576, 0.94517
Dipole moment mu (Debye): 1.5733
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1282.7465
Zero-point vibrational energy (Hartree): 0.181803
Internal energy at 0 K (Hartree): -383.312442
Internal energy at 298.15 K (Hartree): -383.301832
Enthalpy at 298.15 K (Hartree): -383.300888
Free energy at 298.15 K (Hartree): -383.348318
Heat capacity at 298.15 K (cal/mol K): 37.749
Atomization energy at 0 K (kcal/mol): -2016.83902636
Atomization energy at 298.15 K (kcal/mol): -2028.845156057
Atomization enthalpy at 298.15 K (kcal/mol): -2040.700056085
Atomization free energy at 298.15 K (kcal/mol): -1876.365489129