Molecule SMILES: O=C1CC2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.03413, 1.12384, 0.96461
Dipole moment mu (Debye): 5.3557
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1217.6377
Zero-point vibrational energy (Hartree): 0.124207
Internal energy at 0 K (Hartree): -400.750215
Internal energy at 298.15 K (Hartree): -400.742236
Enthalpy at 298.15 K (Hartree): -400.741292
Free energy at 298.15 K (Hartree): -400.783698
Heat capacity at 298.15 K (cal/mol K): 29.515
Atomization energy at 0 K (kcal/mol): -1676.9927021401
Atomization energy at 298.15 K (kcal/mol): -1686.2070442961
Atomization enthalpy at 298.15 K (kcal/mol): -1695.096964299
Atomization free energy at 298.15 K (kcal/mol): -1568.497023549