Molecule SMILES: CC1CCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.13737, 1.99694, 1.20328
Dipole moment mu (Debye): 3.5379
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1076.6091
Zero-point vibrational energy (Hartree): 0.172956
Internal energy at 0 K (Hartree): -403.186903
Internal energy at 298.15 K (Hartree): -403.178834
Enthalpy at 298.15 K (Hartree): -403.17789
Free energy at 298.15 K (Hartree): -403.219504
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1950.3331125041
Atomization energy at 298.15 K (kcal/mol): -1963.0451898261
Atomization enthalpy at 298.15 K (kcal/mol): -1974.307093849
Atomization free energy at 298.15 K (kcal/mol): -1814.5420474311