Molecule SMILES: O=C1C2CC1(CC#N)C2
Rotational constants A, B, C (GHz): 2.90268, 1.27719, 1.11686
Dipole moment mu (Debye): 5.3307
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1116.0183
Zero-point vibrational energy (Hartree): 0.124537
Internal energy at 0 K (Hartree): -400.731548
Internal energy at 298.15 K (Hartree): -400.723665
Enthalpy at 298.15 K (Hartree): -400.722721
Free energy at 298.15 K (Hartree): -400.764768
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1665.278991637
Atomization energy at 298.15 K (kcal/mol): -1674.553574657
Atomization enthalpy at 298.15 K (kcal/mol): -1683.44349466
Atomization free energy at 298.15 K (kcal/mol): -1556.6182781791