Molecule SMILES: CCN=C1OC=NC=C1
Rotational constants A, B, C (GHz): 4.25227, 1.04266, 0.89833
Dipole moment mu (Debye): 0.6807
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1306.5736
Zero-point vibrational energy (Hartree): 0.136937
Internal energy at 0 K (Hartree): -418.039418
Internal energy at 298.15 K (Hartree): -418.03115
Enthalpy at 298.15 K (Hartree): -418.030206
Free energy at 298.15 K (Hartree): -418.073984
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1709.5233962091
Atomization energy at 298.15 K (kcal/mol): -1719.444313499
Atomization enthalpy at 298.15 K (kcal/mol): -1728.927229507
Atomization free energy at 298.15 K (kcal/mol): -1594.71372206