Molecule SMILES: CCc1c(cco1)C#N
Rotational constants A, B, C (GHz): 2.06597, 1.60425, 0.95369
Dipole moment mu (Debye): 4.0404
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1204.4814
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -400.806644
Internal energy at 298.15 K (Hartree): -400.798335
Enthalpy at 298.15 K (Hartree): -400.797391
Free energy at 298.15 K (Hartree): -400.840328
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1712.4024075011
Atomization energy at 298.15 K (kcal/mol): -1721.4096716871
Atomization enthalpy at 298.15 K (kcal/mol): -1730.29959169
Atomization free energy at 298.15 K (kcal/mol): -1604.0328582191