Molecule SMILES: CC1OC(CO)OC1=N
Rotational constants A, B, C (GHz): 2.33174, 1.48145, 1.29749
Dipole moment mu (Debye): 1.8895
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1079.3723
Zero-point vibrational energy (Hartree): 0.14725
Internal energy at 0 K (Hartree): -476.238261
Internal energy at 298.15 K (Hartree): -476.229393
Enthalpy at 298.15 K (Hartree): -476.228449
Free energy at 298.15 K (Hartree): -476.272222
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1709.5516341141
Atomization energy at 298.15 K (kcal/mol): -1719.9839712391
Atomization enthalpy at 298.15 K (kcal/mol): -1730.0598832521
Atomization free energy at 298.15 K (kcal/mol): -1587.472895709