Molecule SMILES: CNc1c(cco1)C#N
Rotational constants A, B, C (GHz): 2.30836, 1.55536, 0.93757
Dipole moment mu (Debye): 4.6398
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1185.3123
Zero-point vibrational energy (Hartree): 0.11362
Internal energy at 0 K (Hartree): -416.851274
Internal energy at 298.15 K (Hartree): -416.842841
Enthalpy at 298.15 K (Hartree): -416.841897
Free energy at 298.15 K (Hartree): -416.884919
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1591.803962827
Atomization energy at 298.15 K (kcal/mol): -1599.8442356441
Atomization enthalpy at 298.15 K (kcal/mol): -1608.141159642
Atomization free energy at 298.15 K (kcal/mol): -1489.7873146611