Molecule SMILES: CC(C)c1cn(nn1)C
Rotational constants A, B, C (GHz): 3.74613, 1.02351, 0.86881
Dipole moment mu (Debye): 4.0618
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1402.2253
Zero-point vibrational energy (Hartree): 0.170904
Internal energy at 0 K (Hartree): -399.343897
Internal energy at 298.15 K (Hartree): -399.334399
Enthalpy at 298.15 K (Hartree): -399.333455
Free energy at 298.15 K (Hartree): -399.379034
Heat capacity at 298.15 K (cal/mol K): 34.133
Atomization energy at 0 K (kcal/mol): -1887.9731506111
Atomization energy at 298.15 K (kcal/mol): -1899.7878900631
Atomization enthalpy at 298.15 K (kcal/mol): -1911.049794086
Atomization free energy at 298.15 K (kcal/mol): -1753.4132581961