Molecule SMILES: Cc1c(cn[nH]1)C(C)C
Rotational constants A, B, C (GHz): 2.44724, 1.25139, 1.01589
Dipole moment mu (Debye): 2.6323
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1296.1925
Zero-point vibrational energy (Hartree): 0.182827
Internal energy at 0 K (Hartree): -383.310267
Internal energy at 298.15 K (Hartree): -383.30037
Enthalpy at 298.15 K (Hartree): -383.299426
Free energy at 298.15 K (Hartree): -383.346631
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -2015.4741942851
Atomization energy at 298.15 K (kcal/mol): -2027.9277378991
Atomization enthalpy at 298.15 K (kcal/mol): -2039.782637927
Atomization free energy at 298.15 K (kcal/mol): -1875.3068814461