Molecule SMILES: CC1C2C3OCC3(C)N12
Rotational constants A, B, C (GHz): 2.82544, 1.63018, 1.31354
Dipole moment mu (Debye): 2.0532
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1044.5705
Zero-point vibrational energy (Hartree): 0.170837
Internal energy at 0 K (Hartree): -403.082731
Internal energy at 298.15 K (Hartree): -403.074505
Enthalpy at 298.15 K (Hartree): -403.073561
Free energy at 298.15 K (Hartree): -403.114965
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1884.9642449561
Atomization energy at 298.15 K (kcal/mol): -1897.577803365
Atomization enthalpy at 298.15 K (kcal/mol): -1908.839707388
Atomization free energy at 298.15 K (kcal/mol): -1748.94288408