Molecule SMILES: COC1C(O)C1OC=N
Rotational constants A, B, C (GHz): 2.97179, 1.18544, 1.08498
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1194.2402
Zero-point vibrational energy (Hartree): 0.146052
Internal energy at 0 K (Hartree): -476.172645
Internal energy at 298.15 K (Hartree): -476.16342
Enthalpy at 298.15 K (Hartree): -476.162476
Free energy at 298.15 K (Hartree): -476.207172
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1668.3770035701
Atomization energy at 298.15 K (kcal/mol): -1678.585319982
Atomization enthalpy at 298.15 K (kcal/mol): -1688.661231995
Atomization free energy at 298.15 K (kcal/mol): -1546.6534352591