Molecule SMILES: CC(C)Nc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.29569, 0.94237, 0.86693
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1392.8767
Zero-point vibrational energy (Hartree): 0.160893
Internal energy at 0 K (Hartree): -415.421282
Internal energy at 298.15 K (Hartree): -415.41228
Enthalpy at 298.15 K (Hartree): -415.411336
Free energy at 298.15 K (Hartree): -415.455407
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1787.928763232
Atomization energy at 298.15 K (kcal/mol): -1799.165566895
Atomization enthalpy at 298.15 K (kcal/mol): -1809.834474913
Atomization free energy at 298.15 K (kcal/mol): -1659.111205676