Molecule SMILES: C1C=C(NC1=O)CC=O
Rotational constants A, B, C (GHz): 3.23519, 1.14729, 0.88281
Dipole moment mu (Debye): 5.3345
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1260.7288
Zero-point vibrational energy (Hartree): 0.123387
Internal energy at 0 K (Hartree): -437.944767
Internal energy at 298.15 K (Hartree): -437.936421
Enthalpy at 298.15 K (Hartree): -437.935477
Free energy at 298.15 K (Hartree): -437.978478
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1662.3999803451
Atomization energy at 298.15 K (kcal/mol): -1671.383399189
Atomization enthalpy at 298.15 K (kcal/mol): -1680.273319192
Atomization free energy at 298.15 K (kcal/mol): -1553.7913501341