Molecule SMILES: OC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.07118, 2.7504, 1.91214
Dipole moment mu (Debye): 3.5908
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 719.5402
Zero-point vibrational energy (Hartree): 0.120648
Internal energy at 0 K (Hartree): -399.743741
Internal energy at 298.15 K (Hartree): -399.737562
Enthalpy at 298.15 K (Hartree): -399.736618
Free energy at 298.15 K (Hartree): -399.773811
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1440.102407059
Atomization energy at 298.15 K (kcal/mol): -1449.556457653
Atomization enthalpy at 298.15 K (kcal/mol): -1457.85400916
Atomization free energy at 298.15 K (kcal/mol): -1338.3361349841