Molecule SMILES: CC1C2OCC3(CN3)C12
Rotational constants A, B, C (GHz): 2.60066, 1.60712, 1.33633
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1051.5828
Zero-point vibrational energy (Hartree): 0.171955
Internal energy at 0 K (Hartree): -403.103235
Internal energy at 298.15 K (Hartree): -403.095052
Enthalpy at 298.15 K (Hartree): -403.094108
Free energy at 298.15 K (Hartree): -403.135959
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1897.8306894921
Atomization energy at 298.15 K (kcal/mol): -1910.471230788
Atomization enthalpy at 298.15 K (kcal/mol): -1921.733134811
Atomization free energy at 298.15 K (kcal/mol): -1762.116808026