Molecule SMILES: CC1C2OCCN(C)C12
Rotational constants A, B, C (GHz): 2.02707, 1.84853, 1.28776
Dipole moment mu (Debye): 1.0266
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1107.0989
Zero-point vibrational energy (Hartree): 0.195056
Internal energy at 0 K (Hartree): -404.31848
Internal energy at 298.15 K (Hartree): -404.309555
Enthalpy at 298.15 K (Hartree): -404.308611
Free energy at 298.15 K (Hartree): -404.351725
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2032.5562442831
Atomization energy at 298.15 K (kcal/mol): -2046.508279389
Atomization enthalpy at 298.15 K (kcal/mol): -2058.956175422
Atomization free energy at 298.15 K (kcal/mol): -1883.798333234