Molecule SMILES: CC(=NO)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.62579, 1.0783, 0.95596
Dipole moment mu (Debye): 1.8014
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1269.4326
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -419.087705
Internal energy at 298.15 K (Hartree): -419.078954
Enthalpy at 298.15 K (Hartree): -419.07801
Free energy at 298.15 K (Hartree): -419.121901
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1739.4813033781
Atomization energy at 298.15 K (kcal/mol): -1750.876239309
Atomization enthalpy at 298.15 K (kcal/mol): -1761.545147327
Atomization free energy at 298.15 K (kcal/mol): -1611.068489127