Molecule SMILES: C1N2CCC12C1CCO1
Rotational constants A, B, C (GHz): 3.40527, 1.3041, 1.15748
Dipole moment mu (Debye): 1.3813
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1138.5606
Zero-point vibrational energy (Hartree): 0.172285
Internal energy at 0 K (Hartree): -403.081283
Internal energy at 298.15 K (Hartree): -403.073271
Enthalpy at 298.15 K (Hartree): -403.072327
Free energy at 298.15 K (Hartree): -403.1145
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1884.055611924
Atomization energy at 298.15 K (kcal/mol): -1896.803457259
Atomization enthalpy at 298.15 K (kcal/mol): -1908.065361282
Atomization free energy at 298.15 K (kcal/mol): -1748.6510923951