Molecule SMILES: COc1c(con1)C#N
Rotational constants A, B, C (GHz): 2.36175, 1.56299, 0.94618
Dipole moment mu (Debye): 2.6855
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1144.1937
Zero-point vibrational energy (Hartree): 0.089689
Internal energy at 0 K (Hartree): -452.743217
Internal energy at 298.15 K (Hartree): -452.735465
Enthalpy at 298.15 K (Hartree): -452.734521
Free energy at 298.15 K (Hartree): -452.776011
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1387.6639899651
Atomization energy at 298.15 K (kcal/mol): -1394.353863414
Atomization enthalpy at 298.15 K (kcal/mol): -1401.464795402
Atomization free energy at 298.15 K (kcal/mol): -1298.22826974