Molecule SMILES: C1C=CCNC(=O)C=C1
Rotational constants A, B, C (GHz): 2.65583, 1.53328, 1.13294
Dipole moment mu (Debye): 3.7241
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1095.3413
Zero-point vibrational energy (Hartree): 0.149843
Internal energy at 0 K (Hartree): -401.977945
Internal energy at 298.15 K (Hartree): -401.969975
Enthalpy at 298.15 K (Hartree): -401.96903
Free energy at 298.15 K (Hartree): -402.010443
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1819.552706796
Atomization energy at 298.15 K (kcal/mol): -1830.549802021
Atomization enthalpy at 298.15 K (kcal/mol): -1840.625086525
Atomization free energy at 298.15 K (kcal/mol): -1697.067970068