Molecule SMILES: Cc1c(nn(c1C)C)C
Rotational constants A, B, C (GHz): 2.32167, 1.55428, 0.95309
Dipole moment mu (Debye): 2.234
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1287.932
Zero-point vibrational energy (Hartree): 0.181189
Internal energy at 0 K (Hartree): -383.318285
Internal energy at 298.15 K (Hartree): -383.307696
Enthalpy at 298.15 K (Hartree): -383.306752
Free energy at 298.15 K (Hartree): -383.354304
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -2020.505561447
Atomization energy at 298.15 K (kcal/mol): -2032.5248688331
Atomization enthalpy at 298.15 K (kcal/mol): -2044.379768861
Atomization free energy at 298.15 K (kcal/mol): -1880.121758003