Molecule SMILES: c1cn2c(n1)OC(=O)C2
Rotational constants A, B, C (GHz): 5.09882, 1.39148, 1.10075
Dipole moment mu (Debye): 4.5577
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 995.205
Zero-point vibrational energy (Hartree): 0.092156
Internal energy at 0 K (Hartree): -452.809004
Internal energy at 298.15 K (Hartree): -452.802683
Enthalpy at 298.15 K (Hartree): -452.801739
Free energy at 298.15 K (Hartree): -452.839964
Heat capacity at 298.15 K (cal/mol K): 24.041
Atomization energy at 0 K (kcal/mol): -1428.9459245481
Atomization energy at 298.15 K (kcal/mol): -1436.533763376
Atomization enthalpy at 298.15 K (kcal/mol): -1443.644695364
Atomization free energy at 298.15 K (kcal/mol): -1338.3593528171