Molecule SMILES: CC(C#N)C1=CCCC1
Rotational constants A, B, C (GHz): 2.90053, 1.04619, 0.9555
Dipole moment mu (Debye): 3.9943
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1342.8249
Zero-point vibrational energy (Hartree): 0.171786
Internal energy at 0 K (Hartree): -366.051596
Internal energy at 298.15 K (Hartree): -366.042464
Enthalpy at 298.15 K (Hartree): -366.04152
Free energy at 298.15 K (Hartree): -366.086048
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -2002.102605004
Atomization energy at 298.15 K (kcal/mol): -2014.148267768
Atomization enthalpy at 298.15 K (kcal/mol): -2025.410171791
Atomization free energy at 298.15 K (kcal/mol): -1867.729082762