Molecule SMILES: NC(COCCO)C#N
Rotational constants A, B, C (GHz): 3.76318, 0.79256, 0.68792
Dipole moment mu (Debye): 6.1948
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1596.4315
Zero-point vibrational energy (Hartree): 0.158131
Internal energy at 0 K (Hartree): -456.327727
Internal energy at 298.15 K (Hartree): -456.317328
Enthalpy at 298.15 K (Hartree): -456.316384
Free energy at 298.15 K (Hartree): -456.36461
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1753.421415813
Atomization energy at 298.15 K (kcal/mol): -1763.781589403
Atomization enthalpy at 298.15 K (kcal/mol): -1774.450497421
Atomization free energy at 298.15 K (kcal/mol): -1626.438694573