Molecule SMILES: CN1CC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 2.92919, 1.72275, 1.52891
Dipole moment mu (Debye): 0.8674
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 970.2255
Zero-point vibrational energy (Hartree): 0.17416
Internal energy at 0 K (Hartree): -403.130476
Internal energy at 298.15 K (Hartree): -403.123356
Enthalpy at 298.15 K (Hartree): -403.122412
Free energy at 298.15 K (Hartree): -403.161822
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1914.924662161
Atomization energy at 298.15 K (kcal/mol): -1928.2322455241
Atomization enthalpy at 298.15 K (kcal/mol): -1939.494149547
Atomization free energy at 298.15 K (kcal/mol): -1778.346073293