Molecule SMILES: C1CC2(CN3CCC23)O1
Rotational constants A, B, C (GHz): 3.72428, 1.29705, 1.18128
Dipole moment mu (Debye): 2.853
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1117.744
Zero-point vibrational energy (Hartree): 0.171988
Internal energy at 0 K (Hartree): -403.080749
Internal energy at 298.15 K (Hartree): -403.07293
Enthalpy at 298.15 K (Hartree): -403.071986
Free energy at 298.15 K (Hartree): -403.113867
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1883.7205221181
Atomization energy at 298.15 K (kcal/mol): -1896.58947669
Atomization enthalpy at 298.15 K (kcal/mol): -1907.851380713
Atomization free energy at 298.15 K (kcal/mol): -1748.2538791981