Molecule SMILES: CC1C(=O)CCC11CN1
Rotational constants A, B, C (GHz): 2.63869, 1.42787, 1.14296
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1139.4225
Zero-point vibrational energy (Hartree): 0.171426
Internal energy at 0 K (Hartree): -403.159645
Internal energy at 298.15 K (Hartree): -403.151052
Enthalpy at 298.15 K (Hartree): -403.150107
Free energy at 298.15 K (Hartree): -403.193052
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1933.2284721821
Atomization energy at 298.15 K (kcal/mol): -1945.611734788
Atomization enthalpy at 298.15 K (kcal/mol): -1956.873011302
Atomization free energy at 298.15 K (kcal/mol): -1797.9431793631