Molecule SMILES: CN1C2CC(=O)C12CO
Rotational constants A, B, C (GHz): 2.17096, 1.59042, 1.24863
Dipole moment mu (Debye): 2.9279
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1088.2781
Zero-point vibrational energy (Hartree): 0.146154
Internal energy at 0 K (Hartree): -439.046262
Internal energy at 298.15 K (Hartree): -439.037298
Enthalpy at 298.15 K (Hartree): -439.036354
Free energy at 298.15 K (Hartree): -439.080225
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1725.7463863861
Atomization energy at 298.15 K (kcal/mol): -1736.1191101561
Atomization enthalpy at 298.15 K (kcal/mol): -1746.195022169
Atomization free energy at 298.15 K (kcal/mol): -1603.924926671