Molecule SMILES: CC1(C=CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.22123, 1.57473, 1.36869
Dipole moment mu (Debye): 4.9032
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1031.1842
Zero-point vibrational energy (Hartree): 0.123445
Internal energy at 0 K (Hartree): -400.793062
Internal energy at 298.15 K (Hartree): -400.784602
Enthalpy at 298.15 K (Hartree): -400.783658
Free energy at 298.15 K (Hartree): -400.826453
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1703.8795802631
Atomization energy at 298.15 K (kcal/mol): -1712.7920905901
Atomization enthalpy at 298.15 K (kcal/mol): -1721.682010593
Atomization free energy at 298.15 K (kcal/mol): -1595.3261708441