Molecule SMILES: O=C1CCN2CC2C1=O
Rotational constants A, B, C (GHz): 2.4008, 1.80624, 1.22172
Dipole moment mu (Debye): 3.7793
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1008.8786
Zero-point vibrational energy (Hartree): 0.124775
Internal energy at 0 K (Hartree): -437.882598
Internal energy at 298.15 K (Hartree): -437.874963
Enthalpy at 298.15 K (Hartree): -437.874018
Free energy at 298.15 K (Hartree): -437.915362
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1623.388373324
Atomization energy at 298.15 K (kcal/mol): -1632.817951067
Atomization enthalpy at 298.15 K (kcal/mol): -1641.707243561
Atomization free energy at 298.15 K (kcal/mol): -1514.18549209