Molecule SMILES: COCCNCC#N
Rotational constants A, B, C (GHz): 4.88181, 0.78298, 0.70023
Dipole moment mu (Debye): 4.8273
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1577.0161
Zero-point vibrational energy (Hartree): 0.153057
Internal energy at 0 K (Hartree): -381.107862
Internal energy at 298.15 K (Hartree): -381.098474
Enthalpy at 298.15 K (Hartree): -381.09753
Free energy at 298.15 K (Hartree): -381.143123
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1655.978053239
Atomization energy at 298.15 K (kcal/mol): -1666.0840856841
Atomization enthalpy at 298.15 K (kcal/mol): -1676.160625206
Atomization free energy at 298.15 K (kcal/mol): -1537.360654478