Molecule SMILES: O=COC1=NC2CC1C2
Rotational constants A, B, C (GHz): 5.22938, 0.9828, 0.94738
Dipole moment mu (Debye): 3.8268
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1239.1956
Zero-point vibrational energy (Hartree): 0.125377
Internal energy at 0 K (Hartree): -437.880914
Internal energy at 298.15 K (Hartree): -437.873525
Enthalpy at 298.15 K (Hartree): -437.872581
Free energy at 298.15 K (Hartree): -437.914335
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1622.331648168
Atomization energy at 298.15 K (kcal/mol): -1631.915593125
Atomization enthalpy at 298.15 K (kcal/mol): -1640.805513128
Atomization free energy at 298.15 K (kcal/mol): -1513.541040347