Molecule SMILES: C1C(C(=O)O1)(C#N)C#N
Rotational constants A, B, C (GHz): 1.93975, 1.6712, 1.30984
Dipole moment mu (Debye): 3.9551
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.3245
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 988.2823
Zero-point vibrational energy (Hartree): 0.065416
Internal energy at 0 K (Hartree): -451.567101
Internal energy at 298.15 K (Hartree): -451.559343
Enthalpy at 298.15 K (Hartree): -451.558399
Free energy at 298.15 K (Hartree): -451.599968
Heat capacity at 298.15 K (cal/mol K): 26.639
Atomization energy at 0 K (kcal/mol): -1277.4922348351
Atomization energy at 298.15 K (kcal/mol): -1282.4012377421
Atomization enthalpy at 298.15 K (kcal/mol): -1288.32617772
Atomization free energy at 298.15 K (kcal/mol): -1201.4732845391