Molecule SMILES: OCC1N2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.71325, 1.45044, 1.19846
Dipole moment mu (Debye): 1.8424
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1074.7152
Zero-point vibrational energy (Hartree): 0.14788
Internal energy at 0 K (Hartree): -439.004974
Internal energy at 298.15 K (Hartree): -438.997048
Enthalpy at 298.15 K (Hartree): -438.996104
Free energy at 298.15 K (Hartree): -439.037387
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1699.837794794
Atomization energy at 298.15 K (kcal/mol): -1710.8618729061
Atomization enthalpy at 298.15 K (kcal/mol): -1720.937784919
Atomization free energy at 298.15 K (kcal/mol): -1577.043696129