Molecule SMILES: OC1(CCC1C=O)C#N
Rotational constants A, B, C (GHz): 2.75992, 1.22274, 1.07707
Dipole moment mu (Debye): 2.3322
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1147.477
Zero-point vibrational energy (Hartree): 0.122122
Internal energy at 0 K (Hartree): -437.888999
Internal energy at 298.15 K (Hartree): -437.880026
Enthalpy at 298.15 K (Hartree): -437.879082
Free energy at 298.15 K (Hartree): -437.923258
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1627.4050584331
Atomization energy at 298.15 K (kcal/mol): -1635.9950291341
Atomization enthalpy at 298.15 K (kcal/mol): -1644.884949137
Atomization free energy at 298.15 K (kcal/mol): -1519.140303154