Molecule SMILES: C1C2OC2C2=NNC=C12
Rotational constants A, B, C (GHz): 4.03819, 1.58647, 1.23561
Dipole moment mu (Debye): 3.192
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 954.9068
Zero-point vibrational energy (Hartree): 0.116496
Internal energy at 0 K (Hartree): -416.80692
Internal energy at 298.15 K (Hartree): -416.800712
Enthalpy at 298.15 K (Hartree): -416.799767
Free energy at 298.15 K (Hartree): -416.837368
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1563.971428641
Atomization energy at 298.15 K (kcal/mol): -1573.407908983
Atomization enthalpy at 298.15 K (kcal/mol): -1581.704205472
Atomization free energy at 298.15 K (kcal/mol): -1459.9486342021