Molecule SMILES: CC(C)Nc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.31749, 0.90236, 0.84622
Dipole moment mu (Debye): 4.0651
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1420.3991
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -415.388326
Internal energy at 298.15 K (Hartree): -415.379294
Enthalpy at 298.15 K (Hartree): -415.37835
Free energy at 298.15 K (Hartree): -415.422705
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1767.248576628
Atomization energy at 298.15 K (kcal/mol): -1778.4665550211
Atomization enthalpy at 298.15 K (kcal/mol): -1789.135463039
Atomization free energy at 298.15 K (kcal/mol): -1638.590406358