Molecule SMILES: O=C1CCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.59033, 1.79871, 1.17023
Dipole moment mu (Debye): 5.6413
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1016.5277
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -437.902986
Internal energy at 298.15 K (Hartree): -437.895532
Enthalpy at 298.15 K (Hartree): -437.894588
Free energy at 298.15 K (Hartree): -437.935167
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1636.1820268161
Atomization energy at 298.15 K (kcal/mol): -1645.725183688
Atomization enthalpy at 298.15 K (kcal/mol): -1654.615103691
Atomization free energy at 298.15 K (kcal/mol): -1526.6133078351