Molecule SMILES: C1OC11C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.05738, 1.91214, 1.54631
Dipole moment mu (Debye): 2.7054
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 873.5464
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -437.778892
Internal energy at 298.15 K (Hartree): -437.772561
Enthalpy at 298.15 K (Hartree): -437.771616
Free energy at 298.15 K (Hartree): -437.809315
Heat capacity at 298.15 K (cal/mol K): 26.295
Atomization energy at 0 K (kcal/mol): -1558.31192497
Atomization energy at 298.15 K (kcal/mol): -1568.5597744491
Atomization enthalpy at 298.15 K (kcal/mol): -1577.449066943
Atomization free energy at 298.15 K (kcal/mol): -1447.640045167