Molecule SMILES: CN1CC11CCC(=O)C1
Rotational constants A, B, C (GHz): 3.87715, 1.04949, 0.95313
Dipole moment mu (Debye): 3.1886
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1289.2209
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -403.152508
Internal energy at 298.15 K (Hartree): -403.143836
Enthalpy at 298.15 K (Hartree): -403.142892
Free energy at 298.15 K (Hartree): -403.186001
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1928.7499404491
Atomization energy at 298.15 K (kcal/mol): -1941.0836298441
Atomization enthalpy at 298.15 K (kcal/mol): -1952.345533867
Atomization free energy at 298.15 K (kcal/mol): -1793.518613404