Molecule SMILES: C1CC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 5.65406, 1.31241, 1.07929
Dipole moment mu (Debye): 2.435
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1003.0939
Zero-point vibrational energy (Hartree): 0.096422
Internal energy at 0 K (Hartree): -361.517779
Internal energy at 298.15 K (Hartree): -361.510872
Enthalpy at 298.15 K (Hartree): -361.509928
Free energy at 298.15 K (Hartree): -361.549374
Heat capacity at 298.15 K (cal/mol K): 24.789
Atomization energy at 0 K (kcal/mol): -1435.3276910781
Atomization energy at 298.15 K (kcal/mol): -1442.5484371411
Atomization enthalpy at 298.15 K (kcal/mol): -1449.659996638
Atomization free energy at 298.15 K (kcal/mol): -1348.145355672