Molecule SMILES: OC1C2NC(C=O)=NC12
Rotational constants A, B, C (GHz): 3.4957, 1.25794, 1.21551
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1047.6629
Zero-point vibrational energy (Hartree): 0.112645
Internal energy at 0 K (Hartree): -453.937847
Internal energy at 298.15 K (Hartree): -453.929929
Enthalpy at 298.15 K (Hartree): -453.928985
Free energy at 298.15 K (Hartree): -453.970426
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1509.453446721
Atomization energy at 298.15 K (kcal/mol): -1517.816259164
Atomization enthalpy at 298.15 K (kcal/mol): -1526.113183162
Atomization free energy at 298.15 K (kcal/mol): -1406.511850289