Molecule SMILES: Cc1nc(on1)C(C)C
Rotational constants A, B, C (GHz): 4.04995, 0.96607, 0.94595
Dipole moment mu (Debye): 1.6266
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1369.0652
Zero-point vibrational energy (Hartree): 0.158438
Internal energy at 0 K (Hartree): -419.237439
Internal energy at 298.15 K (Hartree): -419.228059
Enthalpy at 298.15 K (Hartree): -419.227115
Free energy at 298.15 K (Hartree): -419.272394
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1833.440735984
Atomization energy at 298.15 K (kcal/mol): -1844.440968754
Atomization enthalpy at 298.15 K (kcal/mol): -1855.1098767721
Atomization free energy at 298.15 K (kcal/mol): -1705.5042010641