Molecule SMILES: C1C=CCNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.29129, 1.70401, 1.23972
Dipole moment mu (Debye): 5.0219
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1032.3691
Zero-point vibrational energy (Hartree): 0.124949
Internal energy at 0 K (Hartree): -437.926211
Internal energy at 298.15 K (Hartree): -437.918012
Enthalpy at 298.15 K (Hartree): -437.917068
Free energy at 298.15 K (Hartree): -437.959632
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1650.7559233411
Atomization energy at 298.15 K (kcal/mol): -1659.831586008
Atomization enthalpy at 298.15 K (kcal/mol): -1668.721506011
Atomization free energy at 298.15 K (kcal/mol): -1541.96531552