Molecule SMILES: Cc1c(cco1)C#N
Rotational constants A, B, C (GHz): 3.57511, 1.92062, 1.25921
Dipole moment mu (Debye): 3.9776
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 893.1616
Zero-point vibrational energy (Hartree): 0.096352
Internal energy at 0 K (Hartree): -361.518557
Internal energy at 298.15 K (Hartree): -361.511523
Enthalpy at 298.15 K (Hartree): -361.510579
Free energy at 298.15 K (Hartree): -361.550035
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1435.81589308
Atomization energy at 298.15 K (kcal/mol): -1442.9569455001
Atomization enthalpy at 298.15 K (kcal/mol): -1450.068504997
Atomization free energy at 298.15 K (kcal/mol): -1348.560139121