Molecule SMILES: OCC1CCC2CN12
Rotational constants A, B, C (GHz): 3.57869, 1.78876, 1.51033
Dipole moment mu (Debye): 0.9142
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 905.9213
Zero-point vibrational energy (Hartree): 0.167874
Internal energy at 0 K (Hartree): -365.041461
Internal energy at 298.15 K (Hartree): -365.034078
Enthalpy at 298.15 K (Hartree): -365.033134
Free energy at 298.15 K (Hartree): -365.072932
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1762.9149994741
Atomization energy at 298.15 K (kcal/mol): -1775.168367717
Atomization enthalpy at 298.15 K (kcal/mol): -1785.837903244
Atomization free energy at 298.15 K (kcal/mol): -1635.541967636