Molecule SMILES: OC1C2N=CN(C=O)C12
Rotational constants A, B, C (GHz): 3.21729, 1.3723, 1.23526
Dipole moment mu (Debye): 3.3145
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1020.7785
Zero-point vibrational energy (Hartree): 0.113245
Internal energy at 0 K (Hartree): -453.950659
Internal energy at 298.15 K (Hartree): -453.942912
Enthalpy at 298.15 K (Hartree): -453.941967
Free energy at 298.15 K (Hartree): -453.983379
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1517.493092029
Atomization energy at 298.15 K (kcal/mol): -1525.963208511
Atomization enthalpy at 298.15 K (kcal/mol): -1534.259505
Atomization free energy at 298.15 K (kcal/mol): -1414.6399743661