Molecule SMILES: CC1=CC2(OC2C1)C#N
Rotational constants A, B, C (GHz): 3.67766, 1.18264, 0.99902
Dipole moment mu (Debye): 5.0885
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1186.192
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -400.75669
Internal energy at 298.15 K (Hartree): -400.748741
Enthalpy at 298.15 K (Hartree): -400.747797
Free energy at 298.15 K (Hartree): -400.789113
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1681.0558229151
Atomization energy at 298.15 K (kcal/mol): -1690.288990341
Atomization enthalpy at 298.15 K (kcal/mol): -1699.178910344
Atomization free energy at 298.15 K (kcal/mol): -1571.894984784