Molecule SMILES: Cc1c(cno1)N(C)C
Rotational constants A, B, C (GHz): 2.56337, 1.31769, 1.06093
Dipole moment mu (Debye): 3.1736
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1217.8784
Zero-point vibrational energy (Hartree): 0.158087
Internal energy at 0 K (Hartree): -419.192462
Internal energy at 298.15 K (Hartree): -419.183042
Enthalpy at 298.15 K (Hartree): -419.182097
Free energy at 298.15 K (Hartree): -419.227693
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1805.217263691
Atomization energy at 298.15 K (kcal/mol): -1816.1923961011
Atomization enthalpy at 298.15 K (kcal/mol): -1826.86067661
Atomization free energy at 298.15 K (kcal/mol): -1677.453921255