Molecule SMILES: CC1(CC(O)C=C1)C#N
Rotational constants A, B, C (GHz): 2.87162, 1.14812, 1.08776
Dipole moment mu (Debye): 4.166
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1197.3901
Zero-point vibrational energy (Hartree): 0.147439
Internal energy at 0 K (Hartree): -401.973498
Internal energy at 298.15 K (Hartree): -401.964666
Enthalpy at 298.15 K (Hartree): -401.963722
Free energy at 298.15 K (Hartree): -402.007102
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1816.7621742731
Atomization energy at 298.15 K (kcal/mol): -1827.2183567401
Atomization enthalpy at 298.15 K (kcal/mol): -1837.294268753
Atomization free energy at 298.15 K (kcal/mol): -1694.971462499