Molecule SMILES: C1OCC2NC1C1OC21
Rotational constants A, B, C (GHz): 2.95973, 1.84359, 1.6269
Dipole moment mu (Debye): 2.0678
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 887.3388
Zero-point vibrational energy (Hartree): 0.151392
Internal energy at 0 K (Hartree): -439.053025
Internal energy at 298.15 K (Hartree): -439.046653
Enthalpy at 298.15 K (Hartree): -439.045709
Free energy at 298.15 K (Hartree): -439.083417
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1729.990229753
Atomization energy at 298.15 K (kcal/mol): -1741.9894568511
Atomization enthalpy at 298.15 K (kcal/mol): -1752.065368864
Atomization free energy at 298.15 K (kcal/mol): -1605.927935399