Molecule SMILES: CC1C2CC(C)(O)CN12
Rotational constants A, B, C (GHz): 2.75598, 1.40194, 1.2507
Dipole moment mu (Debye): 1.3259
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1136.092
Zero-point vibrational energy (Hartree): 0.194219
Internal energy at 0 K (Hartree): -404.334211
Internal energy at 298.15 K (Hartree): -404.325186
Enthalpy at 298.15 K (Hartree): -404.324242
Free energy at 298.15 K (Hartree): -404.367348
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -2042.427588362
Atomization energy at 298.15 K (kcal/mol): -2056.3168725681
Atomization enthalpy at 298.15 K (kcal/mol): -2068.764768601
Atomization free energy at 298.15 K (kcal/mol): -1893.6019063411