Molecule SMILES: OCC1(O)C2C3CN3C12
Rotational constants A, B, C (GHz): 2.59161, 1.62401, 1.22234
Dipole moment mu (Debye): 2.6169
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1042.6951
Zero-point vibrational energy (Hartree): 0.146831
Internal energy at 0 K (Hartree): -438.963254
Internal energy at 298.15 K (Hartree): -438.955068
Enthalpy at 298.15 K (Hartree): -438.954124
Free energy at 298.15 K (Hartree): -438.995925
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1673.6581193141
Atomization energy at 298.15 K (kcal/mol): -1684.519045086
Atomization enthalpy at 298.15 K (kcal/mol): -1694.594957099
Atomization free energy at 298.15 K (kcal/mol): -1551.025917971