Molecule SMILES: CN1CC2(C)OC3C1C23
Rotational constants A, B, C (GHz): 3.03582, 1.61416, 1.30488
Dipole moment mu (Debye): 2.1693
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1048.6535
Zero-point vibrational energy (Hartree): 0.170917
Internal energy at 0 K (Hartree): -403.098155
Internal energy at 298.15 K (Hartree): -403.090199
Enthalpy at 298.15 K (Hartree): -403.089255
Free energy at 298.15 K (Hartree): -403.130134
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1894.642943772
Atomization energy at 298.15 K (kcal/mol): -1907.425929611
Atomization enthalpy at 298.15 K (kcal/mol): -1918.687833634
Atomization free energy at 298.15 K (kcal/mol): -1758.461568101