Molecule SMILES: CC12NC3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.51406, 2.09363, 1.47974
Dipole moment mu (Debye): 4.5353
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 921.6795
Zero-point vibrational energy (Hartree): 0.136985
Internal energy at 0 K (Hartree): -417.955861
Internal energy at 298.15 K (Hartree): -417.948579
Enthalpy at 298.15 K (Hartree): -417.947635
Free energy at 298.15 K (Hartree): -417.987282
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1657.090626696
Atomization energy at 298.15 K (kcal/mol): -1667.63026786
Atomization enthalpy at 298.15 K (kcal/mol): -1677.113183868
Atomization free energy at 298.15 K (kcal/mol): -1540.307436742