Molecule SMILES: COc1c(non1)C#N
Rotational constants A, B, C (GHz): 2.42352, 1.56615, 0.95714
Dipole moment mu (Debye): 4.1214
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1120.3904
Zero-point vibrational energy (Hartree): 0.077255
Internal energy at 0 K (Hartree): -468.758382
Internal energy at 298.15 K (Hartree): -468.750731
Enthalpy at 298.15 K (Hartree): -468.749787
Free energy at 298.15 K (Hartree): -468.791136
Heat capacity at 298.15 K (cal/mol K): 26.562
Atomization energy at 0 K (kcal/mol): -1248.575992606
Atomization energy at 298.15 K (kcal/mol): -1254.440064211
Atomization enthalpy at 298.15 K (kcal/mol): -1260.958000194
Atomization free energy at 298.15 K (kcal/mol): -1165.492545988