Molecule SMILES: CC1C2CC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.16885, 1.29394, 1.02865
Dipole moment mu (Debye): 3.2247
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1174.301
Zero-point vibrational energy (Hartree): 0.133844
Internal energy at 0 K (Hartree): -384.652753
Internal energy at 298.15 K (Hartree): -384.644042
Enthalpy at 298.15 K (Hartree): -384.643098
Free energy at 298.15 K (Hartree): -384.685961
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1764.4385913261
Atomization energy at 298.15 K (kcal/mol): -1774.0827771471
Atomization enthalpy at 298.15 K (kcal/mol): -1783.565693155
Atomization free energy at 298.15 K (kcal/mol): -1649.3929737931