Molecule SMILES: c1c2n(cn1)C=CCO2
Rotational constants A, B, C (GHz): 3.8624, 1.67605, 1.19404
Dipole moment mu (Debye): 4.2796
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 966.7027
Zero-point vibrational energy (Hartree): 0.116254
Internal energy at 0 K (Hartree): -416.838982
Internal energy at 298.15 K (Hartree): -416.832494
Enthalpy at 298.15 K (Hartree): -416.83155
Free energy at 298.15 K (Hartree): -416.869901
Heat capacity at 298.15 K (cal/mol K): 25.519
Atomization energy at 0 K (kcal/mol): -1584.090622199
Atomization energy at 298.15 K (kcal/mol): -1593.3514000211
Atomization enthalpy at 298.15 K (kcal/mol): -1601.648324019
Atomization free energy at 298.15 K (kcal/mol): -1480.3633844991