Molecule SMILES: Cc1c(nn[nH]1)C(C)C
Rotational constants A, B, C (GHz): 2.47761, 1.28658, 1.04467
Dipole moment mu (Debye): 4.4221
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1258.7292
Zero-point vibrational energy (Hartree): 0.170858
Internal energy at 0 K (Hartree): -399.350476
Internal energy at 298.15 K (Hartree): -399.340846
Enthalpy at 298.15 K (Hartree): -399.339902
Free energy at 298.15 K (Hartree): -399.385735
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1892.1015323221
Atomization energy at 298.15 K (kcal/mol): -1903.8334405861
Atomization enthalpy at 298.15 K (kcal/mol): -1915.095344609
Atomization free energy at 298.15 K (kcal/mol): -1757.6181960051