Molecule SMILES: CCC(=O)c1cnco1
Rotational constants A, B, C (GHz): 4.51461, 1.01729, 0.83872
Dipole moment mu (Debye): 2.7886
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1329.0126
Zero-point vibrational energy (Hartree): 0.124168
Internal energy at 0 K (Hartree): -437.941785
Internal energy at 298.15 K (Hartree): -437.933402
Enthalpy at 298.15 K (Hartree): -437.932458
Free energy at 298.15 K (Hartree): -437.975882
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1660.5287485071
Atomization energy at 298.15 K (kcal/mol): -1669.488949518
Atomization enthalpy at 298.15 K (kcal/mol): -1678.378869521
Atomization free energy at 298.15 K (kcal/mol): -1552.16233677