Molecule SMILES: CC(C)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 3.86919, 1.0515, 0.87482
Dipole moment mu (Debye): 2.2276
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1353.2553
Zero-point vibrational energy (Hartree): 0.161044
Internal energy at 0 K (Hartree): -415.43236
Internal energy at 298.15 K (Hartree): -415.4232
Enthalpy at 298.15 K (Hartree): -415.422255
Free energy at 298.15 K (Hartree): -415.466664
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1794.8803079341
Atomization energy at 298.15 K (kcal/mol): -1806.0179651751
Atomization enthalpy at 298.15 K (kcal/mol): -1816.6862456841
Atomization free energy at 298.15 K (kcal/mol): -1666.175074489