Molecule SMILES: O=C1CC2(CC2C#N)C1
Rotational constants A, B, C (GHz): 3.51788, 1.04607, 0.90521
Dipole moment mu (Debye): 4.0525
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1255.2889
Zero-point vibrational energy (Hartree): 0.123027
Internal energy at 0 K (Hartree): -400.756963
Internal energy at 298.15 K (Hartree): -400.748784
Enthalpy at 298.15 K (Hartree): -400.74784
Free energy at 298.15 K (Hartree): -400.790568
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1681.2271328721
Atomization energy at 298.15 K (kcal/mol): -1690.315973228
Atomization enthalpy at 298.15 K (kcal/mol): -1699.205893231
Atomization free energy at 298.15 K (kcal/mol): -1572.8080103791