Molecule SMILES: CN1C2C3CC3(CO)C12
Rotational constants A, B, C (GHz): 2.67052, 1.41157, 1.13137
Dipole moment mu (Debye): 0.622
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1145.7037
Zero-point vibrational energy (Hartree): 0.170808
Internal energy at 0 K (Hartree): -403.071376
Internal energy at 298.15 K (Hartree): -403.062717
Enthalpy at 298.15 K (Hartree): -403.061772
Free energy at 298.15 K (Hartree): -403.104748
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1877.838880261
Atomization energy at 298.15 K (kcal/mol): -1890.1807272731
Atomization enthalpy at 298.15 K (kcal/mol): -1901.442003787
Atomization free energy at 298.15 K (kcal/mol): -1742.531624627