Molecule SMILES: CN1C2CC3(CC3O)C12
Rotational constants A, B, C (GHz): 2.78458, 1.39988, 1.19831
Dipole moment mu (Debye): 1.5601
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1115.6385
Zero-point vibrational energy (Hartree): 0.169807
Internal energy at 0 K (Hartree): -403.07026
Internal energy at 298.15 K (Hartree): -403.061434
Enthalpy at 298.15 K (Hartree): -403.060489
Free energy at 298.15 K (Hartree): -403.103483
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1877.1385802171
Atomization energy at 298.15 K (kcal/mol): -1889.3756332261
Atomization enthalpy at 298.15 K (kcal/mol): -1900.63690974
Atomization free energy at 298.15 K (kcal/mol): -1741.737825742