Molecule SMILES: NC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.6501, 1.83485, 1.26945
Dipole moment mu (Debye): 1.8186
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 897.8668
Zero-point vibrational energy (Hartree): 0.108594
Internal energy at 0 K (Hartree): -415.90782
Internal energy at 298.15 K (Hartree): -415.900634
Enthalpy at 298.15 K (Hartree): -415.899689
Free energy at 298.15 K (Hartree): -415.939564
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1394.459284926
Atomization energy at 298.15 K (kcal/mol): -1402.392253704
Atomization enthalpy at 298.15 K (kcal/mol): -1410.096181697
Atomization free energy at 298.15 K (kcal/mol): -1300.120836884