Molecule SMILES: OC(C#N)C1CN1
Rotational constants A, B, C (GHz): 5.24727, 1.88278, 1.61422
Dipole moment mu (Debye): 1.8571
Isotropic polarizability alpha (Bohr^3): 54.04
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 753.2528
Zero-point vibrational energy (Hartree): 0.102159
Internal energy at 0 K (Hartree): -340.606711
Internal energy at 298.15 K (Hartree): -340.599744
Enthalpy at 298.15 K (Hartree): -340.5988
Free energy at 298.15 K (Hartree): -340.637823
Heat capacity at 298.15 K (cal/mol K): 24.64
Atomization energy at 0 K (kcal/mol): -1246.034581156
Atomization energy at 298.15 K (kcal/mol): -1253.216421661
Atomization enthalpy at 298.15 K (kcal/mol): -1260.328608667
Atomization free energy at 298.15 K (kcal/mol): -1160.6826895031