Molecule SMILES: CC(C)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.55315, 1.28689, 1.03498
Dipole moment mu (Debye): 4.2214
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1233.8246
Zero-point vibrational energy (Hartree): 0.160249
Internal energy at 0 K (Hartree): -415.396245
Internal energy at 298.15 K (Hartree): -415.386859
Enthalpy at 298.15 K (Hartree): -415.385915
Free energy at 298.15 K (Hartree): -415.431117
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1772.2178203991
Atomization energy at 298.15 K (kcal/mol): -1783.2136606061
Atomization enthalpy at 298.15 K (kcal/mol): -1793.8825686241
Atomization free energy at 298.15 K (kcal/mol): -1643.869012066