Molecule SMILES: c1c2n(nn1)C=CCO2
Rotational constants A, B, C (GHz): 3.90959, 1.70347, 1.20811
Dipole moment mu (Debye): 4.9966
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 942.4235
Zero-point vibrational energy (Hartree): 0.104073
Internal energy at 0 K (Hartree): -432.859605
Internal energy at 298.15 K (Hartree): -432.853236
Enthalpy at 298.15 K (Hartree): -432.852292
Free energy at 298.15 K (Hartree): -432.890522
Heat capacity at 298.15 K (cal/mol K): 24.545
Atomization energy at 0 K (kcal/mol): -1448.427568962
Atomization energy at 298.15 K (kcal/mol): -1456.873840102
Atomization enthalpy at 298.15 K (kcal/mol): -1464.577768095
Atomization free energy at 298.15 K (kcal/mol): -1351.076450211