Molecule SMILES: CC(C)c1cncnc1
Rotational constants A, B, C (GHz): 3.47825, 1.09861, 1.02062
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1259.7736
Zero-point vibrational energy (Hartree): 0.161035
Internal energy at 0 K (Hartree): -382.132985
Internal energy at 298.15 K (Hartree): -382.124499
Enthalpy at 298.15 K (Hartree): -382.123555
Free energy at 298.15 K (Hartree): -382.166611
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1904.5707636611
Atomization energy at 298.15 K (kcal/mol): -1916.1326169861
Atomization enthalpy at 298.15 K (kcal/mol): -1926.801525004
Atomization free energy at 298.15 K (kcal/mol): -1776.0562929521