Molecule SMILES: C1C=C(C(=O)CN1)C=O
Rotational constants A, B, C (GHz): 2.61263, 1.43707, 0.95072
Dipole moment mu (Debye): 4.7296
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1174.2799
Zero-point vibrational energy (Hartree): 0.124766
Internal energy at 0 K (Hartree): -437.914762
Internal energy at 298.15 K (Hartree): -437.906744
Enthalpy at 298.15 K (Hartree): -437.9058
Free energy at 298.15 K (Hartree): -437.947681
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1643.5715728
Atomization energy at 298.15 K (kcal/mol): -1652.760814596
Atomization enthalpy at 298.15 K (kcal/mol): -1661.650734599
Atomization free energy at 298.15 K (kcal/mol): -1534.4659554611