Molecule SMILES: CC(C)(C)c1ncno1
Rotational constants A, B, C (GHz): 3.14045, 1.27095, 1.13189
Dipole moment mu (Debye): 1.9659
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1162.054
Zero-point vibrational energy (Hartree): 0.158437
Internal energy at 0 K (Hartree): -419.226331
Internal energy at 298.15 K (Hartree): -419.217296
Enthalpy at 298.15 K (Hartree): -419.216352
Free energy at 298.15 K (Hartree): -419.260475
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1826.4703660121
Atomization energy at 298.15 K (kcal/mol): -1837.687089387
Atomization enthalpy at 298.15 K (kcal/mol): -1848.355997405
Atomization free energy at 298.15 K (kcal/mol): -1698.024921293