Molecule SMILES: c1c(c(n[nH]1)C#N)CO
Rotational constants A, B, C (GHz): 2.28183, 1.49668, 0.90895
Dipole moment mu (Debye): 5.4614
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1180.0111
Zero-point vibrational energy (Hartree): 0.102658
Internal energy at 0 K (Hartree): -432.893315
Internal energy at 298.15 K (Hartree): -432.885149
Enthalpy at 298.15 K (Hartree): -432.884204
Free energy at 298.15 K (Hartree): -432.927187
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1469.580897352
Atomization energy at 298.15 K (kcal/mol): -1476.8995348191
Atomization enthalpy at 298.15 K (kcal/mol): -1484.602835303
Atomization free energy at 298.15 K (kcal/mol): -1374.0840676961