Molecule SMILES: C1C=C(C(=O)N1)CC=O
Rotational constants A, B, C (GHz): 3.15213, 1.10625, 0.89744
Dipole moment mu (Debye): 4.9598
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1266.1761
Zero-point vibrational energy (Hartree): 0.123967
Internal energy at 0 K (Hartree): -437.945543
Internal energy at 298.15 K (Hartree): -437.936988
Enthalpy at 298.15 K (Hartree): -437.936044
Free energy at 298.15 K (Hartree): -437.979961
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1662.8869273291
Atomization energy at 298.15 K (kcal/mol): -1671.7391967921
Atomization enthalpy at 298.15 K (kcal/mol): -1680.629116795
Atomization free energy at 298.15 K (kcal/mol): -1554.7219459811