Molecule SMILES: NC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.66144, 1.84276, 1.27354
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 59.29
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 898.4094
Zero-point vibrational energy (Hartree): 0.108578
Internal energy at 0 K (Hartree): -415.907199
Internal energy at 298.15 K (Hartree): -415.900007
Enthalpy at 298.15 K (Hartree): -415.899063
Free energy at 298.15 K (Hartree): -415.93892
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1394.069601837
Atomization energy at 298.15 K (kcal/mol): -1401.998805561
Atomization enthalpy at 298.15 K (kcal/mol): -1409.703361063
Atomization free energy at 298.15 K (kcal/mol): -1299.716721088