Molecule SMILES: CCC(=O)c1ncco1
Rotational constants A, B, C (GHz): 4.60118, 1.02935, 0.84988
Dipole moment mu (Debye): 2.4534
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1323.2524
Zero-point vibrational energy (Hartree): 0.124013
Internal energy at 0 K (Hartree): -437.939781
Internal energy at 298.15 K (Hartree): -437.931389
Enthalpy at 298.15 K (Hartree): -437.930444
Free energy at 298.15 K (Hartree): -437.973973
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1659.271220471
Atomization energy at 298.15 K (kcal/mol): -1668.225773901
Atomization enthalpy at 298.15 K (kcal/mol): -1677.115066395
Atomization free energy at 298.15 K (kcal/mol): -1550.964422089