Molecule SMILES: Cc1cn(c(=O)cn1)C
Rotational constants A, B, C (GHz): 3.22826, 1.37845, 0.97767
Dipole moment mu (Debye): 4.1002
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1185.1802
Zero-point vibrational energy (Hartree): 0.136597
Internal energy at 0 K (Hartree): -418.073487
Internal energy at 298.15 K (Hartree): -418.064979
Enthalpy at 298.15 K (Hartree): -418.064035
Free energy at 298.15 K (Hartree): -418.106883
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1730.90200033
Atomization energy at 298.15 K (kcal/mol): -1740.67231546
Atomization enthalpy at 298.15 K (kcal/mol): -1750.155231468
Atomization free energy at 298.15 K (kcal/mol): -1615.358140651