Molecule SMILES: CC1(CC=CC1=O)C#C
Rotational constants A, B, C (GHz): 2.2369, 1.57221, 1.35724
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1049.4006
Zero-point vibrational energy (Hartree): 0.134421
Internal energy at 0 K (Hartree): -384.693877
Internal energy at 298.15 K (Hartree): -384.685192
Enthalpy at 298.15 K (Hartree): -384.684248
Free energy at 298.15 K (Hartree): -384.72742
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1790.2442714421
Atomization energy at 298.15 K (kcal/mol): -1799.9047724971
Atomization enthalpy at 298.15 K (kcal/mol): -1809.387688505
Atomization free energy at 298.15 K (kcal/mol): -1675.4088694241