Molecule SMILES: OC1C2NC1C1OC21
Rotational constants A, B, C (GHz): 4.28868, 2.03926, 1.89099
Dipole moment mu (Debye): 2.9538
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 734.1007
Zero-point vibrational energy (Hartree): 0.121263
Internal energy at 0 K (Hartree): -399.721014
Internal energy at 298.15 K (Hartree): -399.715323
Enthalpy at 298.15 K (Hartree): -399.714379
Free energy at 298.15 K (Hartree): -399.750476
Heat capacity at 298.15 K (cal/mol K): 23.951
Atomization energy at 0 K (kcal/mol): -1425.8410100161
Atomization energy at 298.15 K (kcal/mol): -1435.601285002
Atomization enthalpy at 298.15 K (kcal/mol): -1443.898836509
Atomization free energy at 298.15 K (kcal/mol): -1323.693212469