Molecule SMILES: C1CC2(O1)C1C3CN1C23
Rotational constants A, B, C (GHz): 5.01227, 1.30853, 1.20447
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1057.0197
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -401.822203
Internal energy at 298.15 K (Hartree): -401.815278
Enthalpy at 298.15 K (Hartree): -401.814334
Free energy at 298.15 K (Hartree): -401.853793
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1721.8232001181
Atomization energy at 298.15 K (kcal/mol): -1733.476042248
Atomization enthalpy at 298.15 K (kcal/mol): -1743.551954261
Atomization free energy at 298.15 K (kcal/mol): -1598.768685218