Molecule SMILES: OCC1OC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.27275, 1.50929, 0.95447
Dipole moment mu (Debye): 2.4883
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1160.5994
Zero-point vibrational energy (Hartree): 0.113713
Internal energy at 0 K (Hartree): -491.139558
Internal energy at 298.15 K (Hartree): -491.131463
Enthalpy at 298.15 K (Hartree): -491.130519
Free energy at 298.15 K (Hartree): -491.172849
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1499.3530618571
Atomization energy at 298.15 K (kcal/mol): -1507.604177698
Atomization enthalpy at 298.15 K (kcal/mol): -1515.901101696
Atomization free energy at 298.15 K (kcal/mol): -1396.602228161