Molecule SMILES: CCOC1CC2(C)NC12
Rotational constants A, B, C (GHz): 4.9471, 0.81043, 0.76686
Dipole moment mu (Debye): 2.1515
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1601.1096
Zero-point vibrational energy (Hartree): 0.19286
Internal energy at 0 K (Hartree): -404.302321
Internal energy at 298.15 K (Hartree): -404.292639
Enthalpy at 298.15 K (Hartree): -404.291695
Free energy at 298.15 K (Hartree): -404.337249
Heat capacity at 298.15 K (cal/mol K): 35.952
Atomization energy at 0 K (kcal/mol): -2022.4163263521
Atomization energy at 298.15 K (kcal/mol): -2035.893337145
Atomization enthalpy at 298.15 K (kcal/mol): -2048.341233178
Atomization free energy at 298.15 K (kcal/mol): -1874.71451295