Molecule SMILES: C1CC1C(=O)CN2CC2
Rotational constants A, B, C (GHz): 3.43842, 0.93033, 0.84446
Dipole moment mu (Debye): 2.2709
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1447.8416
Zero-point vibrational energy (Hartree): 0.170179
Internal energy at 0 K (Hartree): -403.119257
Internal energy at 298.15 K (Hartree): -403.110117
Enthalpy at 298.15 K (Hartree): -403.109173
Free energy at 298.15 K (Hartree): -403.154699
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1907.88463869
Atomization energy at 298.15 K (kcal/mol): -1919.9246538731
Atomization enthalpy at 298.15 K (kcal/mol): -1931.186557896
Atomization free energy at 298.15 K (kcal/mol): -1773.876326686