Molecule SMILES: C#CC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.94234, 1.4909, 1.4876
Dipole moment mu (Debye): 1.4291
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 981.6247
Zero-point vibrational energy (Hartree): 0.136416
Internal energy at 0 K (Hartree): -384.609252
Internal energy at 298.15 K (Hartree): -384.602136
Enthalpy at 298.15 K (Hartree): -384.601191
Free energy at 298.15 K (Hartree): -384.64054
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1737.1413223171
Atomization energy at 298.15 K (kcal/mol): -1747.7863849931
Atomization enthalpy at 298.15 K (kcal/mol): -1757.268673492
Atomization free energy at 298.15 K (kcal/mol): -1620.8908875041