Molecule SMILES: Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 9.77353, 3.71834, 2.73933
Dipole moment mu (Debye): 2.0655
Isotropic polarizability alpha (Bohr^3): 43.44
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 456.0168
Zero-point vibrational energy (Hartree): 0.075037
Internal energy at 0 K (Hartree): -297.52358
Internal energy at 298.15 K (Hartree): -297.518433
Enthalpy at 298.15 K (Hartree): -297.517488
Free energy at 298.15 K (Hartree): -297.55255
Heat capacity at 298.15 K (cal/mol K): 17.141
Atomization energy at 0 K (kcal/mol): -937.1846915
Atomization energy at 298.15 K (kcal/mol): -942.841685135
Atomization enthalpy at 298.15 K (kcal/mol): -948.174884126
Atomization free energy at 298.15 K (kcal/mol): -872.62656558