Molecule SMILES: O=CC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.39296, 1.72624, 1.22414
Dipole moment mu (Debye): 2.2788
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1017.9983
Zero-point vibrational energy (Hartree): 0.124178
Internal energy at 0 K (Hartree): -437.878163
Internal energy at 298.15 K (Hartree): -437.870403
Enthalpy at 298.15 K (Hartree): -437.869459
Free energy at 298.15 K (Hartree): -437.910985
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1620.605370909
Atomization energy at 298.15 K (kcal/mol): -1629.956510027
Atomization enthalpy at 298.15 K (kcal/mol): -1638.84643003
Atomization free energy at 298.15 K (kcal/mol): -1511.4388851971