Molecule SMILES: Cc1cn(ccc1=O)C
Rotational constants A, B, C (GHz): 3.03504, 1.36404, 0.95249
Dipole moment mu (Debye): 6.4744
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1223.3146
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -402.014459
Internal energy at 298.15 K (Hartree): -402.005742
Enthalpy at 298.15 K (Hartree): -402.004798
Free energy at 298.15 K (Hartree): -402.048077
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1842.465570422
Atomization energy at 298.15 K (kcal/mol): -1852.993916424
Atomization enthalpy at 298.15 K (kcal/mol): -1863.069828437
Atomization free energy at 298.15 K (kcal/mol): -1720.683643774