Molecule SMILES: CN1C2CCC(C=O)C12
Rotational constants A, B, C (GHz): 2.64787, 1.31088, 1.12193
Dipole moment mu (Debye): 2.9197
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1167.9355
Zero-point vibrational energy (Hartree): 0.171204
Internal energy at 0 K (Hartree): -403.134393
Internal energy at 298.15 K (Hartree): -403.12572
Enthalpy at 298.15 K (Hartree): -403.124776
Free energy at 298.15 K (Hartree): -403.168112
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1917.382614914
Atomization energy at 298.15 K (kcal/mol): -1929.7156768001
Atomization enthalpy at 298.15 K (kcal/mol): -1940.977580823
Atomization free energy at 298.15 K (kcal/mol): -1782.293104903