Molecule SMILES: Cc1c(c(co1)C#N)N
Rotational constants A, B, C (GHz): 3.38265, 1.26695, 0.92809
Dipole moment mu (Debye): 4.1997
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1191.2613
Zero-point vibrational energy (Hartree): 0.112947
Internal energy at 0 K (Hartree): -416.85669
Internal energy at 298.15 K (Hartree): -416.847928
Enthalpy at 298.15 K (Hartree): -416.846984
Free energy at 298.15 K (Hartree): -416.89051
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1595.2025515711
Atomization energy at 298.15 K (kcal/mol): -1603.0363739271
Atomization enthalpy at 298.15 K (kcal/mol): -1611.333297925
Atomization free energy at 298.15 K (kcal/mol): -1493.29571748