Molecule SMILES: Cc1cn(ncc1=O)C
Rotational constants A, B, C (GHz): 3.07963, 1.38837, 0.96868
Dipole moment mu (Debye): 5.4458
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1192.6972
Zero-point vibrational energy (Hartree): 0.136458
Internal energy at 0 K (Hartree): -418.044035
Internal energy at 298.15 K (Hartree): -418.03539
Enthalpy at 298.15 K (Hartree): -418.034446
Free energy at 298.15 K (Hartree): -418.077856
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1712.420605262
Atomization energy at 298.15 K (kcal/mol): -1722.1049516591
Atomization enthalpy at 298.15 K (kcal/mol): -1731.587867667
Atomization free energy at 298.15 K (kcal/mol): -1597.143436908