Molecule SMILES: Cc1c(ocn1)NC
Rotational constants A, B, C (GHz): 3.30484, 1.8846, 1.25177
Dipole moment mu (Debye): 2.6789
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 964.973
Zero-point vibrational energy (Hartree): 0.131017
Internal energy at 0 K (Hartree): -379.950581
Internal energy at 298.15 K (Hartree): -379.942442
Enthalpy at 298.15 K (Hartree): -379.941498
Free energy at 298.15 K (Hartree): -379.983707
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1557.625430124
Atomization energy at 298.15 K (kcal/mol): -1566.7381158221
Atomization enthalpy at 298.15 K (kcal/mol): -1575.628663334
Atomization free energy at 298.15 K (kcal/mol): -1451.03926142