Molecule SMILES: C#CC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 2.77542, 1.74919, 1.5033
Dipole moment mu (Debye): 1.34
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 924.2962
Zero-point vibrational energy (Hartree): 0.124295
Internal energy at 0 K (Hartree): -400.658963
Internal energy at 298.15 K (Hartree): -400.651761
Enthalpy at 298.15 K (Hartree): -400.650817
Free energy at 298.15 K (Hartree): -400.690412
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1619.7312508721
Atomization energy at 298.15 K (kcal/mol): -1629.4331675211
Atomization enthalpy at 298.15 K (kcal/mol): -1638.323087524
Atomization free energy at 298.15 K (kcal/mol): -1509.959218975