Molecule SMILES: CN1CC2C(O)C12C#C
Rotational constants A, B, C (GHz): 2.28713, 1.49733, 1.28531
Dipole moment mu (Debye): 2.0607
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1089.6406
Zero-point vibrational energy (Hartree): 0.14542
Internal energy at 0 K (Hartree): -401.856857
Internal energy at 298.15 K (Hartree): -401.847828
Enthalpy at 298.15 K (Hartree): -401.846884
Free energy at 298.15 K (Hartree): -401.889999
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1743.568897004
Atomization energy at 298.15 K (kcal/mol): -1753.901460198
Atomization enthalpy at 298.15 K (kcal/mol): -1763.977372211
Atomization free energy at 298.15 K (kcal/mol): -1621.488276072