Molecule SMILES: CC1NC1C1(C)CCO1
Rotational constants A, B, C (GHz): 2.48783, 1.33026, 1.25323
Dipole moment mu (Debye): 2.2941
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1180.9636
Zero-point vibrational energy (Hartree): 0.193565
Internal energy at 0 K (Hartree): -404.311938
Internal energy at 298.15 K (Hartree): -404.30246
Enthalpy at 298.15 K (Hartree): -404.301516
Free energy at 298.15 K (Hartree): -404.346172
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2028.451080405
Atomization energy at 298.15 K (kcal/mol): -2042.0561030341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.503999067
Atomization free energy at 298.15 K (kcal/mol): -1880.3137757571