Molecule SMILES: O=C(C#N)C1CN1
Rotational constants A, B, C (GHz): 6.48956, 1.78438, 1.5473
Dipole moment mu (Debye): 2.7619
Isotropic polarizability alpha (Bohr^3): 54.28
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 748.6499
Zero-point vibrational energy (Hartree): 0.078602
Internal energy at 0 K (Hartree): -339.423497
Internal energy at 298.15 K (Hartree): -339.416996
Enthalpy at 298.15 K (Hartree): -339.416052
Free energy at 298.15 K (Hartree): -339.454399
Heat capacity at 298.15 K (cal/mol K): 22.089
Atomization energy at 0 K (kcal/mol): -1131.408767144
Atomization energy at 298.15 K (kcal/mol): -1137.105921355
Atomization enthalpy at 298.15 K (kcal/mol): -1143.032116351
Atomization free energy at 298.15 K (kcal/mol): -1059.296060373