Molecule SMILES: C1C=CC(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.09346, 1.33274, 1.02997
Dipole moment mu (Debye): 2.0938
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1121.0915
Zero-point vibrational energy (Hartree): 0.125852
Internal energy at 0 K (Hartree): -437.942203
Internal energy at 298.15 K (Hartree): -437.934387
Enthalpy at 298.15 K (Hartree): -437.933443
Free energy at 298.15 K (Hartree): -437.974958
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1660.7910472691
Atomization energy at 298.15 K (kcal/mol): -1670.107045883
Atomization enthalpy at 298.15 K (kcal/mol): -1678.996965886
Atomization free energy at 298.15 K (kcal/mol): -1551.5825184541