Molecule SMILES: OC1COC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.56043, 1.58113, 1.1511
Dipole moment mu (Debye): 2.9663
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1039.811
Zero-point vibrational energy (Hartree): 0.114513
Internal energy at 0 K (Hartree): -491.133033
Internal energy at 298.15 K (Hartree): -491.125233
Enthalpy at 298.15 K (Hartree): -491.124289
Free energy at 298.15 K (Hartree): -491.165793
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1495.2585656321
Atomization energy at 298.15 K (kcal/mol): -1503.694796628
Atomization enthalpy at 298.15 K (kcal/mol): -1511.991720626
Atomization free energy at 298.15 K (kcal/mol): -1392.1745246571