Molecule SMILES: CC1CCN2C1CC2=O
Rotational constants A, B, C (GHz): 3.26853, 1.35379, 1.11236
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1143.1605
Zero-point vibrational energy (Hartree): 0.173016
Internal energy at 0 K (Hartree): -403.184845
Internal energy at 298.15 K (Hartree): -403.176775
Enthalpy at 298.15 K (Hartree): -403.17583
Free energy at 298.15 K (Hartree): -403.21762
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1949.041698982
Atomization energy at 298.15 K (kcal/mol): -1961.7531487951
Atomization enthalpy at 298.15 K (kcal/mol): -1973.014425309
Atomization free energy at 298.15 K (kcal/mol): -1813.359820475