Molecule SMILES: Cc1c(con1)NC
Rotational constants A, B, C (GHz): 3.31296, 1.8237, 1.19634
Dipole moment mu (Debye): 4.0076
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 987.2506
Zero-point vibrational energy (Hartree): 0.130684
Internal energy at 0 K (Hartree): -379.91177
Internal energy at 298.15 K (Hartree): -379.903814
Enthalpy at 298.15 K (Hartree): -379.90287
Free energy at 298.15 K (Hartree): -379.944147
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1533.271178325
Atomization energy at 298.15 K (kcal/mol): -1542.49869817
Atomization enthalpy at 298.15 K (kcal/mol): -1551.389245682
Atomization free energy at 298.15 K (kcal/mol): -1426.21500538