Molecule SMILES: Cc1nc2c(o1)con2
Rotational constants A, B, C (GHz): 5.43824, 1.32445, 1.07216
Dipole moment mu (Debye): 4.4192
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1038.0489
Zero-point vibrational energy (Hartree): 0.090658
Internal energy at 0 K (Hartree): -452.739862
Internal energy at 298.15 K (Hartree): -452.733232
Enthalpy at 298.15 K (Hartree): -452.732288
Free energy at 298.15 K (Hartree): -452.771098
Heat capacity at 298.15 K (cal/mol K): 24.901
Atomization energy at 0 K (kcal/mol): -1385.55869727
Atomization energy at 298.15 K (kcal/mol): -1392.952635817
Atomization enthalpy at 298.15 K (kcal/mol): -1400.063567805
Atomization free energy at 298.15 K (kcal/mol): -1295.145318023