Molecule SMILES: Cc1cn(c(n1)C)C=O
Rotational constants A, B, C (GHz): 2.5445, 1.39141, 0.90969
Dipole moment mu (Debye): 1.3486
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1256.2601
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -418.082848
Internal energy at 298.15 K (Hartree): -418.074045
Enthalpy at 298.15 K (Hartree): -418.073101
Free energy at 298.15 K (Hartree): -418.116436
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1736.7761120791
Atomization energy at 298.15 K (kcal/mol): -1746.3613120541
Atomization enthalpy at 298.15 K (kcal/mol): -1755.844228062
Atomization free energy at 298.15 K (kcal/mol): -1621.352734128