Molecule SMILES: COC1CC(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.36161, 1.1144, 0.89469
Dipole moment mu (Debye): 3.1883
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1296.5051
Zero-point vibrational energy (Hartree): 0.147352
Internal energy at 0 K (Hartree): -476.236356
Internal energy at 298.15 K (Hartree): -476.227452
Enthalpy at 298.15 K (Hartree): -476.226508
Free energy at 298.15 K (Hartree): -476.270459
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1708.3562294691
Atomization energy at 298.15 K (kcal/mol): -1718.76597627
Atomization enthalpy at 298.15 K (kcal/mol): -1728.841888283
Atomization free energy at 298.15 K (kcal/mol): -1586.366597342