Molecule SMILES: Cc1cn(c(=O)o1)C
Rotational constants A, B, C (GHz): 4.04471, 1.76448, 1.24778
Dipole moment mu (Debye): 4.644
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 948.555
Zero-point vibrational energy (Hartree): 0.118725
Internal energy at 0 K (Hartree): -399.864264
Internal energy at 298.15 K (Hartree): -399.856445
Enthalpy at 298.15 K (Hartree): -399.8555
Free energy at 298.15 K (Hartree): -399.89645
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1515.731674266
Atomization energy at 298.15 K (kcal/mol): -1524.1566101
Atomization enthalpy at 298.15 K (kcal/mol): -1532.453534098
Atomization free energy at 298.15 K (kcal/mol): -1415.293211235