Molecule SMILES: CN1C(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.27249, 1.58059, 1.19445
Dipole moment mu (Debye): 4.5367
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1093.4401
Zero-point vibrational energy (Hartree): 0.147465
Internal energy at 0 K (Hartree): -439.143037
Internal energy at 298.15 K (Hartree): -439.134172
Enthalpy at 298.15 K (Hartree): -439.133228
Free energy at 298.15 K (Hartree): -439.17716
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1786.473569861
Atomization energy at 298.15 K (kcal/mol): -1796.908417022
Atomization enthalpy at 298.15 K (kcal/mol): -1806.984329035
Atomization free energy at 298.15 K (kcal/mol): -1664.7525115861