Molecule SMILES: Cc1coc(=NC)n1C
Rotational constants A, B, C (GHz): 3.29907, 1.26602, 0.93091
Dipole moment mu (Debye): 3.439
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1279.8131
Zero-point vibrational energy (Hartree): 0.157615
Internal energy at 0 K (Hartree): -419.233496
Internal energy at 298.15 K (Hartree): -419.223314
Enthalpy at 298.15 K (Hartree): -419.22237
Free energy at 298.15 K (Hartree): -419.270805
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1830.966467997
Atomization energy at 298.15 K (kcal/mol): -1841.463438549
Atomization enthalpy at 298.15 K (kcal/mol): -1852.132346567
Atomization free energy at 298.15 K (kcal/mol): -1704.507089263