Molecule SMILES: OCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.84418, 1.81114, 1.52672
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 870.4867
Zero-point vibrational energy (Hartree): 0.142536
Internal energy at 0 K (Hartree): -363.765256
Internal energy at 298.15 K (Hartree): -363.758123
Enthalpy at 298.15 K (Hartree): -363.757179
Free energy at 298.15 K (Hartree): -363.796666
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1589.9364960431
Atomization energy at 298.15 K (kcal/mol): -1600.5696360481
Atomization enthalpy at 298.15 K (kcal/mol): -1610.053179565
Atomization free energy at 298.15 K (kcal/mol): -1475.896147928