Molecule SMILES: CC1C=CC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.22277, 1.19822, 1.04728
Dipole moment mu (Debye): 4.6825
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1137.6371
Zero-point vibrational energy (Hartree): 0.124255
Internal energy at 0 K (Hartree): -400.749089
Internal energy at 298.15 K (Hartree): -400.741281
Enthalpy at 298.15 K (Hartree): -400.740336
Free energy at 298.15 K (Hartree): -400.781313
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1676.2861270061
Atomization energy at 298.15 K (kcal/mol): -1685.6077732011
Atomization enthalpy at 298.15 K (kcal/mol): -1694.497065695
Atomization free energy at 298.15 K (kcal/mol): -1567.0004145841