Molecule SMILES: Cc1cn(cnc1=O)C
Rotational constants A, B, C (GHz): 3.08002, 1.40268, 0.97544
Dipole moment mu (Debye): 7.4259
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1186.6326
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -418.071842
Internal energy at 298.15 K (Hartree): -418.063286
Enthalpy at 298.15 K (Hartree): -418.062342
Free energy at 298.15 K (Hartree): -418.105386
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1729.869748025
Atomization energy at 298.15 K (kcal/mol): -1739.609942723
Atomization enthalpy at 298.15 K (kcal/mol): -1749.092858731
Atomization free energy at 298.15 K (kcal/mol): -1614.418759678