Molecule SMILES: Cc1cnoc1N
Rotational constants A, B, C (GHz): 3.75341, 3.31973, 1.78425
Dipole moment mu (Debye): 3.9006
Isotropic polarizability alpha (Bohr^3): 56.34
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 675.4115
Zero-point vibrational energy (Hartree): 0.102298
Internal energy at 0 K (Hartree): -340.636727
Internal energy at 298.15 K (Hartree): -340.629883
Enthalpy at 298.15 K (Hartree): -340.628939
Free energy at 298.15 K (Hartree): -340.668109
Heat capacity at 298.15 K (cal/mol K): 24.208
Atomization energy at 0 K (kcal/mol): -1264.8698913
Atomization energy at 298.15 K (kcal/mol): -1272.128915412
Atomization enthalpy at 298.15 K (kcal/mol): -1279.241102418
Atomization free energy at 298.15 K (kcal/mol): -1179.687427077