Molecule SMILES: N1C2C1C1OC3C2OC13
Rotational constants A, B, C (GHz): 2.93636, 2.2435, 1.80121
Dipole moment mu (Debye): 1.5337
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 796.2969
Zero-point vibrational energy (Hartree): 0.127425
Internal energy at 0 K (Hartree): -437.793936
Internal energy at 298.15 K (Hartree): -437.788292
Enthalpy at 298.15 K (Hartree): -437.787348
Free energy at 298.15 K (Hartree): -437.82363
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1567.752170366
Atomization energy at 298.15 K (kcal/mol): -1578.431118528
Atomization enthalpy at 298.15 K (kcal/mol): -1587.321038531
Atomization free energy at 298.15 K (kcal/mol): -1456.622836502