Molecule SMILES: CN=C1NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.3212, 1.28719, 1.22184
Dipole moment mu (Debye): 2.9524
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1091.9703
Zero-point vibrational energy (Hartree): 0.135842
Internal energy at 0 K (Hartree): -455.125976
Internal energy at 298.15 K (Hartree): -455.117289
Enthalpy at 298.15 K (Hartree): -455.116344
Free energy at 298.15 K (Hartree): -455.159908
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1627.163467468
Atomization energy at 298.15 K (kcal/mol): -1636.8208309781
Atomization enthalpy at 298.15 K (kcal/mol): -1646.303119477
Atomization free energy at 298.15 K (kcal/mol): -1511.699928941