Molecule SMILES: C1C=CC(=O)NCC1=O
Rotational constants A, B, C (GHz): 3.35013, 1.29025, 1.00715
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1129.1791
Zero-point vibrational energy (Hartree): 0.125581
Internal energy at 0 K (Hartree): -437.941022
Internal energy at 298.15 K (Hartree): -437.933187
Enthalpy at 298.15 K (Hartree): -437.932243
Free energy at 298.15 K (Hartree): -437.973925
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1660.04995914
Atomization energy at 298.15 K (kcal/mol): -1669.354035083
Atomization enthalpy at 298.15 K (kcal/mol): -1678.2439550861
Atomization free energy at 298.15 K (kcal/mol): -1550.934301657