Molecule SMILES: CC(=O)CN1CC2CC12
Rotational constants A, B, C (GHz): 3.9955, 0.93667, 0.88415
Dipole moment mu (Debye): 3.0166
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1380.2573
Zero-point vibrational energy (Hartree): 0.169231
Internal energy at 0 K (Hartree): -403.11504
Internal energy at 298.15 K (Hartree): -403.105891
Enthalpy at 298.15 K (Hartree): -403.104947
Free energy at 298.15 K (Hartree): -403.150357
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1905.238433237
Atomization energy at 298.15 K (kcal/mol): -1917.272800839
Atomization enthalpy at 298.15 K (kcal/mol): -1928.534704862
Atomization free energy at 298.15 K (kcal/mol): -1771.151682608