Molecule SMILES: CC(C)c1cnnnn1
Rotational constants A, B, C (GHz): 3.58151, 1.12336, 1.0521
Dipole moment mu (Debye): 5.3196
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1202.2515
Zero-point vibrational energy (Hartree): 0.134591
Internal energy at 0 K (Hartree): -414.143159
Internal energy at 298.15 K (Hartree): -414.134513
Enthalpy at 298.15 K (Hartree): -414.133569
Free energy at 298.15 K (Hartree): -414.177395
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1613.7466975391
Atomization energy at 298.15 K (kcal/mol): -1623.4297889181
Atomization enthalpy at 298.15 K (kcal/mol): -1632.9127049261
Atomization free energy at 298.15 K (kcal/mol): -1498.3697552541