Molecule SMILES: CN1CC2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.58628, 1.63469, 1.16303
Dipole moment mu (Debye): 3.4728
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1119.4365
Zero-point vibrational energy (Hartree): 0.171585
Internal energy at 0 K (Hartree): -403.193147
Internal energy at 298.15 K (Hartree): -403.184242
Enthalpy at 298.15 K (Hartree): -403.183298
Free energy at 298.15 K (Hartree): -403.226401
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1954.2512787
Atomization energy at 298.15 K (kcal/mol): -1966.438758498
Atomization enthalpy at 298.15 K (kcal/mol): -1977.700662521
Atomization free energy at 298.15 K (kcal/mol): -1818.869977004