Molecule SMILES: CC(=O)C1CCC2CN12
Rotational constants A, B, C (GHz): 3.08015, 1.29851, 1.14914
Dipole moment mu (Debye): 1.7953
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1156.1923
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -403.154985
Internal energy at 298.15 K (Hartree): -403.14641
Enthalpy at 298.15 K (Hartree): -403.145466
Free energy at 298.15 K (Hartree): -403.188836
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1930.3042802421
Atomization energy at 298.15 K (kcal/mol): -1942.69883801
Atomization enthalpy at 298.15 K (kcal/mol): -1953.960742033
Atomization free energy at 298.15 K (kcal/mol): -1795.297601419