Molecule SMILES: OC(C#N)C1CCCC1
Rotational constants A, B, C (GHz): 2.97088, 1.0745, 0.83276
Dipole moment mu (Debye): 3.5656
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1378.8266
Zero-point vibrational energy (Hartree): 0.17185
Internal energy at 0 K (Hartree): -403.175503
Internal energy at 298.15 K (Hartree): -403.166176
Enthalpy at 298.15 K (Hartree): -403.165232
Free energy at 298.15 K (Hartree): -403.211257
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1943.179509904
Atomization energy at 298.15 K (kcal/mol): -1955.1021809041
Atomization enthalpy at 298.15 K (kcal/mol): -1966.364084927
Atomization free energy at 298.15 K (kcal/mol): -1809.366980708