Molecule SMILES: Cc1[nH]c2nnnn2n1
Rotational constants A, B, C (GHz): 5.63371, 1.35757, 1.1015
Dipole moment mu (Debye): 7.8547
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1015.0284
Zero-point vibrational energy (Hartree): 0.091668
Internal energy at 0 K (Hartree): -445.079822
Internal energy at 298.15 K (Hartree): -445.07308
Enthalpy at 298.15 K (Hartree): -445.072135
Free energy at 298.15 K (Hartree): -445.111061
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1277.136437232
Atomization energy at 298.15 K (kcal/mol): -1284.458839753
Atomization enthalpy at 298.15 K (kcal/mol): -1291.569144232
Atomization free energy at 298.15 K (kcal/mol): -1186.00456018