Molecule SMILES: CC1N2CCC2C1=O
Rotational constants A, B, C (GHz): 2.87383, 2.30115, 1.57546
Dipole moment mu (Debye): 1.7501
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 853.712
Zero-point vibrational energy (Hartree): 0.142153
Internal energy at 0 K (Hartree): -363.833885
Internal energy at 298.15 K (Hartree): -363.826386
Enthalpy at 298.15 K (Hartree): -363.825442
Free energy at 298.15 K (Hartree): -363.86607
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1633.001811204
Atomization energy at 298.15 K (kcal/mol): -1643.4052829151
Atomization enthalpy at 298.15 K (kcal/mol): -1652.888826432
Atomization free energy at 298.15 K (kcal/mol): -1519.447782564