Molecule SMILES: OCC1(CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.49864, 1.48871, 1.16467
Dipole moment mu (Debye): 0.9872
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1104.6355
Zero-point vibrational energy (Hartree): 0.146407
Internal energy at 0 K (Hartree): -401.853085
Internal energy at 298.15 K (Hartree): -401.84444
Enthalpy at 298.15 K (Hartree): -401.843496
Free energy at 298.15 K (Hartree): -401.886126
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1741.2019330561
Atomization energy at 298.15 K (kcal/mol): -1751.7754597061
Atomization enthalpy at 298.15 K (kcal/mol): -1761.851371719
Atomization free energy at 298.15 K (kcal/mol): -1619.0579337151