Molecule SMILES: COCCNC(=N)C#N
Rotational constants A, B, C (GHz): 3.26219, 0.74302, 0.61899
Dipole moment mu (Debye): 4.2275
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1756.2975
Zero-point vibrational energy (Hartree): 0.14686
Internal energy at 0 K (Hartree): -435.268044
Internal energy at 298.15 K (Hartree): -435.25793
Enthalpy at 298.15 K (Hartree): -435.256985
Free energy at 298.15 K (Hartree): -435.304597
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1704.041477585
Atomization energy at 298.15 K (kcal/mol): -1713.6919384961
Atomization enthalpy at 298.15 K (kcal/mol): -1723.767223
Atomization free energy at 298.15 K (kcal/mol): -1583.485076014