Molecule SMILES: CC1C(C#C)C1(O)C#C
Rotational constants A, B, C (GHz): 2.56176, 1.23727, 1.06203
Dipole moment mu (Debye): 0.8608
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1201.9014
Zero-point vibrational energy (Hartree): 0.131241
Internal energy at 0 K (Hartree): -384.606946
Internal energy at 298.15 K (Hartree): -384.596895
Enthalpy at 298.15 K (Hartree): -384.59595
Free energy at 298.15 K (Hartree): -384.641506
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -1735.6942865631
Atomization energy at 298.15 K (kcal/mol): -1744.4976103241
Atomization enthalpy at 298.15 K (kcal/mol): -1753.979898823
Atomization free energy at 298.15 K (kcal/mol): -1621.4970611981