Molecule SMILES: c1nc2n(n1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.35504, 1.85711, 1.20457
Dipole moment mu (Debye): 2.2779
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 910.3552
Zero-point vibrational energy (Hartree): 0.080779
Internal energy at 0 K (Hartree): -468.843617
Internal energy at 298.15 K (Hartree): -468.83751
Enthalpy at 298.15 K (Hartree): -468.836566
Free energy at 298.15 K (Hartree): -468.874399
Heat capacity at 298.15 K (cal/mol K): 22.72
Atomization energy at 0 K (kcal/mol): -1302.061722221
Atomization energy at 298.15 K (kcal/mol): -1308.894667722
Atomization enthalpy at 298.15 K (kcal/mol): -1315.412603705
Atomization free energy at 298.15 K (kcal/mol): -1217.740827855