Molecule SMILES: c1c2n(cn1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.44397, 1.75237, 1.17
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 943.1598
Zero-point vibrational energy (Hartree): 0.092964
Internal energy at 0 K (Hartree): -452.817616
Internal energy at 298.15 K (Hartree): -452.811381
Enthalpy at 298.15 K (Hartree): -452.810437
Free energy at 298.15 K (Hartree): -452.848501
Heat capacity at 298.15 K (cal/mol K): 23.459
Atomization energy at 0 K (kcal/mol): -1434.3500320561
Atomization energy at 298.15 K (kcal/mol): -1441.991836658
Atomization enthalpy at 298.15 K (kcal/mol): -1449.102768646
Atomization free energy at 298.15 K (kcal/mol): -1343.71639715