Molecule SMILES: O=C1CCN2C3CC1C23
Rotational constants A, B, C (GHz): 2.85662, 1.7627, 1.39014
Dipole moment mu (Debye): 2.5485
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 960.5558
Zero-point vibrational energy (Hartree): 0.15028
Internal energy at 0 K (Hartree): -401.927847
Internal energy at 298.15 K (Hartree): -401.920913
Enthalpy at 298.15 K (Hartree): -401.919969
Free energy at 298.15 K (Hartree): -401.959215
Heat capacity at 298.15 K (cal/mol K): 27.965
Atomization energy at 0 K (kcal/mol): -1788.115760914
Atomization energy at 298.15 K (kcal/mol): -1799.762955463
Atomization enthalpy at 298.15 K (kcal/mol): -1809.838867476
Atomization free energy at 298.15 K (kcal/mol): -1664.921939016