Molecule SMILES: C1OCC23COCC12N3
Rotational constants A, B, C (GHz): 3.34227, 1.62997, 1.38389
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 957.7416
Zero-point vibrational energy (Hartree): 0.151073
Internal energy at 0 K (Hartree): -439.056106
Internal energy at 298.15 K (Hartree): -439.049253
Enthalpy at 298.15 K (Hartree): -439.048309
Free energy at 298.15 K (Hartree): -439.087106
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1731.9235849821
Atomization energy at 298.15 K (kcal/mol): -1743.6209802511
Atomization enthalpy at 298.15 K (kcal/mol): -1753.696892264
Atomization free energy at 298.15 K (kcal/mol): -1608.2428161