Molecule SMILES: COCC(N)C(N)C#N
Rotational constants A, B, C (GHz): 3.55854, 0.80406, 0.68597
Dipole moment mu (Debye): 4.7498
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1632.4204
Zero-point vibrational energy (Hartree): 0.170178
Internal energy at 0 K (Hartree): -436.448965
Internal energy at 298.15 K (Hartree): -436.438096
Enthalpy at 298.15 K (Hartree): -436.437151
Free energy at 298.15 K (Hartree): -436.485476
Heat capacity at 298.15 K (cal/mol K): 37.911
Atomization energy at 0 K (kcal/mol): -1817.22841346
Atomization energy at 298.15 K (kcal/mol): -1828.182210564
Atomization enthalpy at 298.15 K (kcal/mol): -1839.443487078
Atomization free energy at 298.15 K (kcal/mol): -1683.274694739