Molecule SMILES: CN1C2C3OCC2(O)C13
Rotational constants A, B, C (GHz): 3.04651, 1.75004, 1.29621
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 985.1142
Zero-point vibrational energy (Hartree): 0.147464
Internal energy at 0 K (Hartree): -438.998287
Internal energy at 298.15 K (Hartree): -438.990675
Enthalpy at 298.15 K (Hartree): -438.98973
Free energy at 298.15 K (Hartree): -439.029794
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1695.641642111
Atomization energy at 298.15 K (kcal/mol): -1706.862758049
Atomization enthalpy at 298.15 K (kcal/mol): -1716.938042553
Atomization free energy at 298.15 K (kcal/mol): -1572.279020292