Molecule SMILES: Cc1nc(on1)C
Rotational constants A, B, C (GHz): 7.42024, 2.10254, 1.67234
Dipole moment mu (Debye): 1.5938
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 733.3854
Zero-point vibrational energy (Hartree): 0.101619
Internal energy at 0 K (Hartree): -340.660106
Internal energy at 298.15 K (Hartree): -340.653314
Enthalpy at 298.15 K (Hartree): -340.65237
Free energy at 298.15 K (Hartree): -340.691244
Heat capacity at 298.15 K (cal/mol K): 23.266
Atomization energy at 0 K (kcal/mol): -1279.540424211
Atomization energy at 298.15 K (kcal/mol): -1286.8320787911
Atomization enthalpy at 298.15 K (kcal/mol): -1293.944265797
Atomization free energy at 298.15 K (kcal/mol): -1194.204847792