Molecule SMILES: CC1C(C=CC1=O)C#N
Rotational constants A, B, C (GHz): 2.88045, 1.28243, 0.98772
Dipole moment mu (Debye): 2.6372
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1170.8743
Zero-point vibrational energy (Hartree): 0.124517
Internal energy at 0 K (Hartree): -400.800895
Internal energy at 298.15 K (Hartree): -400.79263
Enthalpy at 298.15 K (Hartree): -400.791686
Free energy at 298.15 K (Hartree): -400.834277
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1708.7948582601
Atomization energy at 298.15 K (kcal/mol): -1717.8297328421
Atomization enthalpy at 298.15 K (kcal/mol): -1726.719652845
Atomization free energy at 298.15 K (kcal/mol): -1600.2358012601