Molecule SMILES: CC1N2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.79382, 1.48335, 1.26455
Dipole moment mu (Debye): 2.7694
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1088.2403
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -403.084271
Internal energy at 298.15 K (Hartree): -403.075989
Enthalpy at 298.15 K (Hartree): -403.075045
Free energy at 298.15 K (Hartree): -403.117149
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1885.930608816
Atomization energy at 298.15 K (kcal/mol): -1898.5090267211
Atomization enthalpy at 298.15 K (kcal/mol): -1909.770930744
Atomization free energy at 298.15 K (kcal/mol): -1750.313363736