Molecule SMILES: COC12C(O)C1NC2=N
Rotational constants A, B, C (GHz): 2.134, 1.65001, 1.28833
Dipole moment mu (Debye): 3.4503
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1059.4693
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -455.08174
Internal energy at 298.15 K (Hartree): -455.072923
Enthalpy at 298.15 K (Hartree): -455.071979
Free energy at 298.15 K (Hartree): -455.115312
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1599.4049793441
Atomization energy at 298.15 K (kcal/mol): -1608.980766684
Atomization enthalpy at 298.15 K (kcal/mol): -1618.463682692
Atomization free energy at 298.15 K (kcal/mol): -1483.7155375771