Molecule SMILES: CC1C=CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.0916, 1.83094, 1.06766
Dipole moment mu (Debye): 3.661
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1115.5734
Zero-point vibrational energy (Hartree): 0.134814
Internal energy at 0 K (Hartree): -384.691971
Internal energy at 298.15 K (Hartree): -384.683397
Enthalpy at 298.15 K (Hartree): -384.682453
Free energy at 298.15 K (Hartree): -384.725497
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1789.0482392881
Atomization energy at 298.15 K (kcal/mol): -1798.7783938421
Atomization enthalpy at 298.15 K (kcal/mol): -1808.26130985
Atomization free energy at 298.15 K (kcal/mol): -1674.2021696171