Molecule SMILES: c1c([nH]nc1C#N)CO
Rotational constants A, B, C (GHz): 4.47505, 0.93331, 0.78284
Dipole moment mu (Debye): 7.9688
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1355.2127
Zero-point vibrational energy (Hartree): 0.102543
Internal energy at 0 K (Hartree): -432.891935
Internal energy at 298.15 K (Hartree): -432.883772
Enthalpy at 298.15 K (Hartree): -432.882828
Free energy at 298.15 K (Hartree): -432.925872
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1468.714934932
Atomization energy at 298.15 K (kcal/mol): -1476.035454926
Atomization enthalpy at 298.15 K (kcal/mol): -1483.739382919
Atomization free energy at 298.15 K (kcal/mol): -1373.2588933611