Molecule SMILES: CC(C)c1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 2.44579, 1.30845, 1.03207
Dipole moment mu (Debye): 2.1751
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1252.9801
Zero-point vibrational energy (Hartree): 0.172078
Internal energy at 0 K (Hartree): -399.352822
Internal energy at 298.15 K (Hartree): -399.343081
Enthalpy at 298.15 K (Hartree): -399.342137
Free energy at 298.15 K (Hartree): -399.388269
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1893.573668436
Atomization energy at 298.15 K (kcal/mol): -1905.235923201
Atomization enthalpy at 298.15 K (kcal/mol): -1916.497827224
Atomization free energy at 298.15 K (kcal/mol): -1759.208303811