Molecule SMILES: CC1COC2=NC=NN12
Rotational constants A, B, C (GHz): 3.06967, 1.77057, 1.22896
Dipole moment mu (Debye): 4.3266
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 987.2079
Zero-point vibrational energy (Hartree): 0.127602
Internal energy at 0 K (Hartree): -434.090019
Internal energy at 298.15 K (Hartree): -434.082742
Enthalpy at 298.15 K (Hartree): -434.081798
Free energy at 298.15 K (Hartree): -434.122901
Heat capacity at 298.15 K (cal/mol K): 26.687
Atomization energy at 0 K (kcal/mol): -1592.671807774
Atomization energy at 298.15 K (kcal/mol): -1602.32540623
Atomization enthalpy at 298.15 K (kcal/mol): -1611.215326233
Atomization free energy at 298.15 K (kcal/mol): -1483.182782436