Molecule SMILES: Cc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 3.55692, 3.39488, 1.77537
Dipole moment mu (Debye): 4.6004
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 697.4367
Zero-point vibrational energy (Hartree): 0.114074
Internal energy at 0 K (Hartree): -320.773105
Internal energy at 298.15 K (Hartree): -320.765963
Enthalpy at 298.15 K (Hartree): -320.765019
Free energy at 298.15 K (Hartree): -320.805258
Heat capacity at 298.15 K (cal/mol K): 24.383
Atomization energy at 0 K (kcal/mol): -1338.177375207
Atomization energy at 298.15 K (kcal/mol): -1346.137954381
Atomization enthalpy at 298.15 K (kcal/mol): -1353.843137392
Atomization free energy at 298.15 K (kcal/mol): -1246.74115629