Molecule SMILES: C1OC1C12OC1C1NC21
Rotational constants A, B, C (GHz): 4.12685, 1.26201, 1.15111
Dipole moment mu (Debye): 1.8204
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1068.7271
Zero-point vibrational energy (Hartree): 0.123181
Internal energy at 0 K (Hartree): -437.744817
Internal energy at 298.15 K (Hartree): -437.7375
Enthalpy at 298.15 K (Hartree): -437.736556
Free energy at 298.15 K (Hartree): -437.777273
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1536.9295557951
Atomization energy at 298.15 K (kcal/mol): -1546.5586814
Atomization enthalpy at 298.15 K (kcal/mol): -1555.448601403
Atomization free energy at 298.15 K (kcal/mol): -1427.533401789