Molecule SMILES: OC(CC#N)C1CCO1
Rotational constants A, B, C (GHz): 3.75091, 0.88284, 0.77191
Dipole moment mu (Debye): 5.1996
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1453.688
Zero-point vibrational energy (Hartree): 0.146676
Internal energy at 0 K (Hartree): -439.075161
Internal energy at 298.15 K (Hartree): -439.065804
Enthalpy at 298.15 K (Hartree): -439.06486
Free energy at 298.15 K (Hartree): -439.110467
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1743.880768977
Atomization energy at 298.15 K (kcal/mol): -1754.0068817101
Atomization enthalpy at 298.15 K (kcal/mol): -1764.082793723
Atomization free energy at 298.15 K (kcal/mol): -1622.902053849