Molecule SMILES: CC#CC12CN1CC2O
Rotational constants A, B, C (GHz): 3.23525, 0.94945, 0.83987
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1441.5294
Zero-point vibrational energy (Hartree): 0.146157
Internal energy at 0 K (Hartree): -401.875819
Internal energy at 298.15 K (Hartree): -401.866448
Enthalpy at 298.15 K (Hartree): -401.865504
Free energy at 298.15 K (Hartree): -401.911674
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1755.467722662
Atomization energy at 298.15 K (kcal/mol): -1765.5856777781
Atomization enthalpy at 298.15 K (kcal/mol): -1775.661589791
Atomization free energy at 298.15 K (kcal/mol): -1635.0895336471