Molecule SMILES: CNc1c(cco1)N
Rotational constants A, B, C (GHz): 3.16041, 1.93237, 1.2743
Dipole moment mu (Debye): 1.0467
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 950.723
Zero-point vibrational energy (Hartree): 0.131874
Internal energy at 0 K (Hartree): -379.932687
Internal energy at 298.15 K (Hartree): -379.924818
Enthalpy at 298.15 K (Hartree): -379.923874
Free energy at 298.15 K (Hartree): -379.964915
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1546.396784078
Atomization energy at 298.15 K (kcal/mol): -1555.678897206
Atomization enthalpy at 298.15 K (kcal/mol): -1564.569444718
Atomization free energy at 298.15 K (kcal/mol): -1439.247112292