Molecule SMILES: Cc1cn(nn1)C
Rotational constants A, B, C (GHz): 7.6649, 2.03642, 1.64206
Dipole moment mu (Debye): 4.2223
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 754.2101
Zero-point vibrational energy (Hartree): 0.114118
Internal energy at 0 K (Hartree): -320.766684
Internal energy at 298.15 K (Hartree): -320.759646
Enthalpy at 298.15 K (Hartree): -320.758702
Free energy at 298.15 K (Hartree): -320.798504
Heat capacity at 298.15 K (cal/mol K): 23.909
Atomization energy at 0 K (kcal/mol): -1334.148139918
Atomization energy at 298.15 K (kcal/mol): -1342.173980028
Atomization enthalpy at 298.15 K (kcal/mol): -1349.879163039
Atomization free energy at 298.15 K (kcal/mol): -1242.502960504