Molecule SMILES: CCOC(=N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.38764, 0.97686, 0.82867
Dipole moment mu (Debye): 0.9318
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1453.7848
Zero-point vibrational energy (Hartree): 0.168857
Internal energy at 0 K (Hartree): -440.278494
Internal energy at 298.15 K (Hartree): -440.268563
Enthalpy at 298.15 K (Hartree): -440.267618
Free energy at 298.15 K (Hartree): -440.314082
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -1871.1314365601
Atomization energy at 298.15 K (kcal/mol): -1882.674464615
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9357411291
Atomization free energy at 298.15 K (kcal/mol): -1736.958717198