Molecule SMILES: COCC(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.54849, 1.11832, 0.94641
Dipole moment mu (Debye): 3.3255
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1333.0027
Zero-point vibrational energy (Hartree): 0.170038
Internal energy at 0 K (Hartree): -436.448251
Internal energy at 298.15 K (Hartree): -436.437399
Enthalpy at 298.15 K (Hartree): -436.436455
Free energy at 298.15 K (Hartree): -436.48437
Heat capacity at 298.15 K (cal/mol K): 38.283
Atomization energy at 0 K (kcal/mol): -1816.7803720341
Atomization energy at 298.15 K (kcal/mol): -1827.7448367911
Atomization enthalpy at 298.15 K (kcal/mol): -1839.0067408141
Atomization free energy at 298.15 K (kcal/mol): -1682.5806697851