Molecule SMILES: CC(C)c1cncn1C
Rotational constants A, B, C (GHz): 2.51508, 1.36576, 1.01982
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1254.1435
Zero-point vibrational energy (Hartree): 0.183317
Internal energy at 0 K (Hartree): -383.318111
Internal energy at 298.15 K (Hartree): -383.308588
Enthalpy at 298.15 K (Hartree): -383.307644
Free energy at 298.15 K (Hartree): -383.352611
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -2020.396374881
Atomization energy at 298.15 K (kcal/mol): -2033.0846068611
Atomization enthalpy at 298.15 K (kcal/mol): -2044.939506889
Atomization free energy at 298.15 K (kcal/mol): -1879.0593852661