Molecule SMILES: C#CCN=C1OC2CC12
Rotational constants A, B, C (GHz): 4.57509, 0.88876, 0.86298
Dipole moment mu (Debye): 2.8875
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1368.6173
Zero-point vibrational energy (Hartree): 0.122728
Internal energy at 0 K (Hartree): -400.669582
Internal energy at 298.15 K (Hartree): -400.661312
Enthalpy at 298.15 K (Hartree): -400.660368
Free energy at 298.15 K (Hartree): -400.70385
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1626.394768943
Atomization energy at 298.15 K (kcal/mol): -1635.4265059801
Atomization enthalpy at 298.15 K (kcal/mol): -1644.316425983
Atomization free energy at 298.15 K (kcal/mol): -1518.391684917