Molecule SMILES: CN1CCC2C3OC2C13
Rotational constants A, B, C (GHz): 2.94554, 1.65287, 1.24035
Dipole moment mu (Debye): 2.1782
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1052.1725
Zero-point vibrational energy (Hartree): 0.173016
Internal energy at 0 K (Hartree): -403.076736
Internal energy at 298.15 K (Hartree): -403.069432
Enthalpy at 298.15 K (Hartree): -403.068488
Free energy at 298.15 K (Hartree): -403.108144
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1881.202328501
Atomization energy at 298.15 K (kcal/mol): -1894.3944502081
Atomization enthalpy at 298.15 K (kcal/mol): -1905.656354231
Atomization free energy at 298.15 K (kcal/mol): -1744.662645191