Molecule SMILES: C1NC1C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.7624, 1.2913, 1.17508
Dipole moment mu (Debye): 4.1738
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1063.78
Zero-point vibrational energy (Hartree): 0.123319
Internal energy at 0 K (Hartree): -437.748586
Internal energy at 298.15 K (Hartree): -437.741314
Enthalpy at 298.15 K (Hartree): -437.74037
Free energy at 298.15 K (Hartree): -437.78078
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1539.294637216
Atomization energy at 298.15 K (kcal/mol): -1548.952000726
Atomization enthalpy at 298.15 K (kcal/mol): -1557.841920729
Atomization free energy at 298.15 K (kcal/mol): -1429.734075852