Molecule SMILES: CC1C=CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.08456, 1.86634, 1.07574
Dipole moment mu (Debye): 6.0112
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1088.5571
Zero-point vibrational energy (Hartree): 0.12453
Internal energy at 0 K (Hartree): -400.799211
Internal energy at 298.15 K (Hartree): -400.790977
Enthalpy at 298.15 K (Hartree): -400.790033
Free energy at 298.15 K (Hartree): -400.832657
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1707.7381331041
Atomization energy at 298.15 K (kcal/mol): -1716.7924604651
Atomization enthalpy at 298.15 K (kcal/mol): -1725.682380468
Atomization free energy at 298.15 K (kcal/mol): -1599.21923668