Molecule SMILES: CCCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.43716, 1.02404, 0.78609
Dipole moment mu (Debye): 2.8285
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1497.1848
Zero-point vibrational energy (Hartree): 0.170342
Internal energy at 0 K (Hartree): -403.151229
Internal energy at 298.15 K (Hartree): -403.141553
Enthalpy at 298.15 K (Hartree): -403.140609
Free energy at 298.15 K (Hartree): -403.187159
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1927.9473564381
Atomization energy at 298.15 K (kcal/mol): -1939.651026797
Atomization enthalpy at 298.15 K (kcal/mol): -1950.91293082
Atomization free energy at 298.15 K (kcal/mol): -1794.245268826