Molecule SMILES: CC1=C(CC(=O)C1=O)N
Rotational constants A, B, C (GHz): 2.37591, 1.61006, 0.97136
Dipole moment mu (Debye): 7.8793
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1155.5568
Zero-point vibrational energy (Hartree): 0.123105
Internal energy at 0 K (Hartree): -437.950619
Internal energy at 298.15 K (Hartree): -437.941409
Enthalpy at 298.15 K (Hartree): -437.940465
Free energy at 298.15 K (Hartree): -437.984891
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1666.0721630131
Atomization energy at 298.15 K (kcal/mol): -1674.5134140811
Atomization enthalpy at 298.15 K (kcal/mol): -1683.403334084
Atomization free energy at 298.15 K (kcal/mol): -1557.815565351