Molecule SMILES: CC1OCCC2(C)NC12
Rotational constants A, B, C (GHz): 2.60829, 1.50448, 1.10773
Dipole moment mu (Debye): 2.5483
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1186.3751
Zero-point vibrational energy (Hartree): 0.195233
Internal energy at 0 K (Hartree): -404.341882
Internal energy at 298.15 K (Hartree): -404.333136
Enthalpy at 298.15 K (Hartree): -404.332192
Free energy at 298.15 K (Hartree): -404.374728
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -2047.2412099011
Atomization energy at 298.15 K (kcal/mol): -2061.3055691181
Atomization enthalpy at 298.15 K (kcal/mol): -2073.753465151
Atomization free energy at 298.15 K (kcal/mol): -1898.232922761