Molecule SMILES: c1nc2n(n1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.1893, 1.41404, 1.11912
Dipole moment mu (Debye): 2.4022
Isotropic polarizability alpha (Bohr^3): 59.67
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 965.3617
Zero-point vibrational energy (Hartree): 0.080694
Internal energy at 0 K (Hartree): -468.850347
Internal energy at 298.15 K (Hartree): -468.844219
Enthalpy at 298.15 K (Hartree): -468.843275
Free energy at 298.15 K (Hartree): -468.881227
Heat capacity at 298.15 K (cal/mol K): 22.729
Atomization energy at 0 K (kcal/mol): -1306.284857791
Atomization energy at 298.15 K (kcal/mol): -1313.104625603
Atomization enthalpy at 298.15 K (kcal/mol): -1319.622561586
Atomization free energy at 298.15 K (kcal/mol): -1222.025459307