Molecule SMILES: O=C(C#N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 3.05287, 1.3763, 1.01679
Dipole moment mu (Debye): 3.0859
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.3256
LUMO energy (Hartree): -0.1222
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1061.9615
Zero-point vibrational energy (Hartree): 0.06359
Internal energy at 0 K (Hartree): -451.530936
Internal energy at 298.15 K (Hartree): -451.522752
Enthalpy at 298.15 K (Hartree): -451.521808
Free energy at 298.15 K (Hartree): -451.56447
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1254.79837185
Atomization energy at 298.15 K (kcal/mol): -1259.4400559231
Atomization enthalpy at 298.15 K (kcal/mol): -1265.3649959011
Atomization free energy at 298.15 K (kcal/mol): -1179.197970057