Molecule SMILES: c1c(c([nH]c1O)C#N)O
Rotational constants A, B, C (GHz): 3.01403, 1.28108, 0.89898
Dipole moment mu (Debye): 4.8651
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1172.2688
Zero-point vibrational energy (Hartree): 0.089916
Internal energy at 0 K (Hartree): -452.794294
Internal energy at 298.15 K (Hartree): -452.786132
Enthalpy at 298.15 K (Hartree): -452.785188
Free energy at 298.15 K (Hartree): -452.82693
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1419.7152671581
Atomization energy at 298.15 K (kcal/mol): -1426.147861917
Atomization enthalpy at 298.15 K (kcal/mol): -1433.2587939051
Atomization free energy at 298.15 K (kcal/mol): -1330.180400511