Molecule SMILES: CC1C2N(C)C(C)C12O
Rotational constants A, B, C (GHz): 1.96505, 1.5332, 1.33568
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1155.7768
Zero-point vibrational energy (Hartree): 0.191731
Internal energy at 0 K (Hartree): -404.293292
Internal energy at 298.15 K (Hartree): -404.283098
Enthalpy at 298.15 K (Hartree): -404.282154
Free energy at 298.15 K (Hartree): -404.327532
Heat capacity at 298.15 K (cal/mol K): 38.241
Atomization energy at 0 K (kcal/mol): -2016.750547591
Atomization energy at 298.15 K (kcal/mol): -2029.9062737761
Atomization enthalpy at 298.15 K (kcal/mol): -2042.354169809
Atomization free energy at 298.15 K (kcal/mol): -1868.6170079971