Molecule SMILES: CC(C)c1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 2.53325, 1.27416, 1.03594
Dipole moment mu (Debye): 2.8849
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1254.4755
Zero-point vibrational energy (Hartree): 0.172029
Internal energy at 0 K (Hartree): -399.37634
Internal energy at 298.15 K (Hartree): -399.366699
Enthalpy at 298.15 K (Hartree): -399.365754
Free energy at 298.15 K (Hartree): -399.411238
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -1908.3314250981
Atomization energy at 298.15 K (kcal/mol): -1920.056430763
Atomization enthalpy at 298.15 K (kcal/mol): -1931.317707277
Atomization free energy at 298.15 K (kcal/mol): -1773.6215580321