Molecule SMILES: O=C1CN2CCC2C1=O
Rotational constants A, B, C (GHz): 2.72529, 1.69227, 1.19681
Dipole moment mu (Debye): 3.6324
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1191
Electronic spatial extent r2 (Bohr^2): 1013.3514
Zero-point vibrational energy (Hartree): 0.124741
Internal energy at 0 K (Hartree): -437.88423
Internal energy at 298.15 K (Hartree): -437.876778
Enthalpy at 298.15 K (Hartree): -437.875834
Free energy at 298.15 K (Hartree): -437.916704
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1624.412468012
Atomization energy at 298.15 K (kcal/mol): -1633.9568799021
Atomization enthalpy at 298.15 K (kcal/mol): -1642.846799905
Atomization free energy at 298.15 K (kcal/mol): -1515.027609168