Molecule SMILES: CC(C)Cn1ncnn1
Rotational constants A, B, C (GHz): 4.11197, 0.97841, 0.89217
Dipole moment mu (Debye): 3.0184
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1357.4399
Zero-point vibrational energy (Hartree): 0.160165
Internal energy at 0 K (Hartree): -415.386431
Internal energy at 298.15 K (Hartree): -415.377548
Enthalpy at 298.15 K (Hartree): -415.376604
Free energy at 298.15 K (Hartree): -415.421264
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1766.059447073
Atomization energy at 298.15 K (kcal/mol): -1777.370924307
Atomization enthalpy at 298.15 K (kcal/mol): -1788.039832325
Atomization free energy at 298.15 K (kcal/mol): -1637.6861658891