Molecule SMILES: OCC1(CC1)N1CC1C
Rotational constants A, B, C (GHz): 2.4864, 1.19172, 1.10689
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1259.892
Zero-point vibrational energy (Hartree): 0.192556
Internal energy at 0 K (Hartree): -404.289966
Internal energy at 298.15 K (Hartree): -404.280109
Enthalpy at 298.15 K (Hartree): -404.279165
Free energy at 298.15 K (Hartree): -404.324771
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -2014.663452657
Atomization energy at 298.15 K (kcal/mol): -2028.0306493751
Atomization enthalpy at 298.15 K (kcal/mol): -2040.478545408
Atomization free energy at 298.15 K (kcal/mol): -1866.884455648