Molecule SMILES: Cc1cc(oc1)C#N
Rotational constants A, B, C (GHz): 6.9807, 1.28162, 1.09014
Dipole moment mu (Debye): 5.1289
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1021.7622
Zero-point vibrational energy (Hartree): 0.096334
Internal energy at 0 K (Hartree): -361.511275
Internal energy at 298.15 K (Hartree): -361.504227
Enthalpy at 298.15 K (Hartree): -361.503282
Free energy at 298.15 K (Hartree): -361.542758
Heat capacity at 298.15 K (cal/mol K): 25.226
Atomization energy at 0 K (kcal/mol): -1431.2463725421
Atomization energy at 298.15 K (kcal/mol): -1438.378639836
Atomization enthalpy at 298.15 K (kcal/mol): -1445.489571824
Atomization free energy at 298.15 K (kcal/mol): -1343.993756128