Molecule SMILES: CN1CC23CC(O)(C2)C13
Rotational constants A, B, C (GHz): 3.11568, 1.39364, 1.17401
Dipole moment mu (Debye): 1.1451
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1123.3202
Zero-point vibrational energy (Hartree): 0.170331
Internal energy at 0 K (Hartree): -403.013308
Internal energy at 298.15 K (Hartree): -403.005146
Enthalpy at 298.15 K (Hartree): -403.004202
Free energy at 298.15 K (Hartree): -403.045427
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1841.400687649
Atomization energy at 298.15 K (kcal/mol): -1854.0544066341
Atomization enthalpy at 298.15 K (kcal/mol): -1865.316310657
Atomization free energy at 298.15 K (kcal/mol): -1705.3071632381