Molecule SMILES: NC1=CC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.1715, 1.89096, 1.01133
Dipole moment mu (Debye): 4.8483
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1070.7712
Zero-point vibrational energy (Hartree): 0.089657
Internal energy at 0 K (Hartree): -489.948197
Internal energy at 298.15 K (Hartree): -489.940583
Enthalpy at 298.15 K (Hartree): -489.939639
Free energy at 298.15 K (Hartree): -489.980526
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1379.614932022
Atomization energy at 298.15 K (kcal/mol): -1386.390774204
Atomization enthalpy at 298.15 K (kcal/mol): -1393.501706192
Atomization free energy at 298.15 K (kcal/mol): -1289.63139644