Molecule SMILES: CC12CN(C1)CC(=N)O2
Rotational constants A, B, C (GHz): 2.7449, 1.70612, 1.2629
Dipole moment mu (Debye): 3.0742
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1037.1868
Zero-point vibrational energy (Hartree): 0.160722
Internal energy at 0 K (Hartree): -419.192963
Internal energy at 298.15 K (Hartree): -419.185253
Enthalpy at 298.15 K (Hartree): -419.184308
Free energy at 298.15 K (Hartree): -419.224901
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1805.5316457001
Atomization energy at 298.15 K (kcal/mol): -1817.5798185001
Atomization enthalpy at 298.15 K (kcal/mol): -1828.248099009
Atomization free energy at 298.15 K (kcal/mol): -1675.701916127