Molecule SMILES: OC1C2CN(CC#C)C12
Rotational constants A, B, C (GHz): 2.65376, 1.54891, 1.1773
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1073.5159
Zero-point vibrational energy (Hartree): 0.14612
Internal energy at 0 K (Hartree): -401.849035
Internal energy at 298.15 K (Hartree): -401.840358
Enthalpy at 298.15 K (Hartree): -401.839414
Free energy at 298.15 K (Hartree): -401.882568
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1738.660521606
Atomization energy at 298.15 K (kcal/mol): -1749.213967968
Atomization enthalpy at 298.15 K (kcal/mol): -1759.289879981
Atomization free energy at 298.15 K (kcal/mol): -1616.8252566931