Molecule SMILES: COC1OCCC2NC12
Rotational constants A, B, C (GHz): 2.46685, 1.60913, 1.24152
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1091.4264
Zero-point vibrational energy (Hartree): 0.172385
Internal energy at 0 K (Hartree): -440.246639
Internal energy at 298.15 K (Hartree): -440.238203
Enthalpy at 298.15 K (Hartree): -440.237259
Free energy at 298.15 K (Hartree): -440.279812
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1851.1421373651
Atomization energy at 298.15 K (kcal/mol): -1863.623291375
Atomization enthalpy at 298.15 K (kcal/mol): -1874.885195398
Atomization free energy at 298.15 K (kcal/mol): -1715.453983768