Molecule SMILES: C1C(=O)CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.36501, 1.3694, 1.01472
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1124.2416
Zero-point vibrational energy (Hartree): 0.08752
Internal energy at 0 K (Hartree): -415.62894
Internal energy at 298.15 K (Hartree): -415.620735
Enthalpy at 298.15 K (Hartree): -415.619791
Free energy at 298.15 K (Hartree): -415.662936
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1452.6299967351
Atomization energy at 298.15 K (kcal/mol): -1459.0362361161
Atomization enthalpy at 298.15 K (kcal/mol): -1466.147168104
Atomization free energy at 298.15 K (kcal/mol): -1364.204566