Molecule SMILES: OC1CN2C=NC(O)=C12
Rotational constants A, B, C (GHz): 2.86615, 1.51889, 1.0432
Dipole moment mu (Debye): 2.3493
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1083.1234
Zero-point vibrational energy (Hartree): 0.11442
Internal energy at 0 K (Hartree): -453.937231
Internal energy at 298.15 K (Hartree): -453.929722
Enthalpy at 298.15 K (Hartree): -453.928778
Free energy at 298.15 K (Hartree): -453.96942
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1509.066901177
Atomization energy at 298.15 K (kcal/mol): -1517.6863648011
Atomization enthalpy at 298.15 K (kcal/mol): -1525.9832887991
Atomization free energy at 298.15 K (kcal/mol): -1405.8805762351