Molecule SMILES: CC(C)c1cnncn1
Rotational constants A, B, C (GHz): 3.54221, 1.11945, 1.04486
Dipole moment mu (Debye): 3.4604
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1224.2043
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -398.149023
Internal energy at 298.15 K (Hartree): -398.140507
Enthalpy at 298.15 K (Hartree): -398.139563
Free energy at 298.15 K (Hartree): -398.183101
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1766.030581659
Atomization energy at 298.15 K (kcal/mol): -1776.6844294611
Atomization enthalpy at 298.15 K (kcal/mol): -1786.760341474
Atomization free energy at 298.15 K (kcal/mol): -1644.1771189851