Molecule SMILES: CNc1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.63221, 1.33271, 0.93107
Dipole moment mu (Debye): 4.4981
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1206.0503
Zero-point vibrational energy (Hartree): 0.112113
Internal energy at 0 K (Hartree): -491.11739
Internal energy at 298.15 K (Hartree): -491.108439
Enthalpy at 298.15 K (Hartree): -491.107495
Free energy at 298.15 K (Hartree): -491.15162
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1485.4424423451
Atomization energy at 298.15 K (kcal/mol): -1493.156410482
Atomization enthalpy at 298.15 K (kcal/mol): -1501.45333448
Atomization free energy at 298.15 K (kcal/mol): -1383.2808396