Molecule SMILES: OC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 3.65833, 1.40707, 1.07361
Dipole moment mu (Debye): 3.5222
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1079.7979
Zero-point vibrational energy (Hartree): 0.142187
Internal energy at 0 K (Hartree): -363.859607
Internal energy at 298.15 K (Hartree): -363.851381
Enthalpy at 298.15 K (Hartree): -363.850436
Free energy at 298.15 K (Hartree): -363.89272
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1649.142597702
Atomization energy at 298.15 K (kcal/mol): -1659.08987037
Atomization enthalpy at 298.15 K (kcal/mol): -1668.572786378
Atomization free energy at 298.15 K (kcal/mol): -1536.170897414