Molecule SMILES: O=C1COCCC1C#N
Rotational constants A, B, C (GHz): 2.07094, 1.68421, 1.21794
Dipole moment mu (Debye): 3.1344
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1051.2023
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -437.913528
Internal energy at 298.15 K (Hartree): -437.905529
Enthalpy at 298.15 K (Hartree): -437.904584
Free energy at 298.15 K (Hartree): -437.946537
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1642.7972266941
Atomization energy at 298.15 K (kcal/mol): -1651.998391161
Atomization enthalpy at 298.15 K (kcal/mol): -1660.887683655
Atomization free energy at 298.15 K (kcal/mol): -1533.748085165