Molecule SMILES: CN1CC23CC(C2O)C13
Rotational constants A, B, C (GHz): 3.54465, 1.27555, 1.19239
Dipole moment mu (Debye): 1.0094
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1131.5815
Zero-point vibrational energy (Hartree): 0.170775
Internal energy at 0 K (Hartree): -403.004102
Internal energy at 298.15 K (Hartree): -402.996081
Enthalpy at 298.15 K (Hartree): -402.995137
Free energy at 298.15 K (Hartree): -403.036049
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1835.623839795
Atomization energy at 298.15 K (kcal/mol): -1848.3660375491
Atomization enthalpy at 298.15 K (kcal/mol): -1859.627941572
Atomization free energy at 298.15 K (kcal/mol): -1699.422383836