Molecule SMILES: COC(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.65332, 1.67988, 1.28453
Dipole moment mu (Debye): 4.3931
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 989.5961
Zero-point vibrational energy (Hartree): 0.118031
Internal energy at 0 K (Hartree): -395.981176
Internal energy at 298.15 K (Hartree): -395.972357
Enthalpy at 298.15 K (Hartree): -395.971413
Free energy at 298.15 K (Hartree): -396.014916
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1428.219896635
Atomization energy at 298.15 K (kcal/mol): -1436.01669596
Atomization enthalpy at 298.15 K (kcal/mol): -1444.314247467
Atomization free energy at 298.15 K (kcal/mol): -1328.396392424