Molecule SMILES: CC1CCC(=O)C2CN12
Rotational constants A, B, C (GHz): 2.8347, 1.49242, 1.14801
Dipole moment mu (Debye): 3.1005
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1112.1849
Zero-point vibrational energy (Hartree): 0.172194
Internal energy at 0 K (Hartree): -403.151531
Internal energy at 298.15 K (Hartree): -403.143382
Enthalpy at 298.15 K (Hartree): -403.142438
Free energy at 298.15 K (Hartree): -403.184077
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1928.136864156
Atomization energy at 298.15 K (kcal/mol): -1940.798740758
Atomization enthalpy at 298.15 K (kcal/mol): -1952.060644781
Atomization free energy at 298.15 K (kcal/mol): -1792.3112860881