Molecule SMILES: CCN1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.07233, 1.72501, 1.27914
Dipole moment mu (Debye): 3.0348
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1069.0248
Zero-point vibrational energy (Hartree): 0.146683
Internal energy at 0 K (Hartree): -439.071108
Internal energy at 298.15 K (Hartree): -439.062151
Enthalpy at 298.15 K (Hartree): -439.061207
Free energy at 298.15 K (Hartree): -439.105442
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1741.337475
Atomization energy at 298.15 K (kcal/mol): -1751.714591333
Atomization enthalpy at 298.15 K (kcal/mol): -1761.790503346
Atomization free energy at 298.15 K (kcal/mol): -1619.748821124