Molecule SMILES: c1nc(on1)C2COC2
Rotational constants A, B, C (GHz): 5.02078, 1.05315, 0.99696
Dipole moment mu (Debye): 1.6587
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1168.5285
Zero-point vibrational energy (Hartree): 0.114392
Internal energy at 0 K (Hartree): -453.918555
Internal energy at 298.15 K (Hartree): -453.911303
Enthalpy at 298.15 K (Hartree): -453.910359
Free energy at 298.15 K (Hartree): -453.951794
Heat capacity at 298.15 K (cal/mol K): 25.567
Atomization energy at 0 K (kcal/mol): -1497.3475430931
Atomization energy at 298.15 K (kcal/mol): -1506.12827653
Atomization enthalpy at 298.15 K (kcal/mol): -1514.425200528
Atomization free energy at 298.15 K (kcal/mol): -1394.820102601