Molecule SMILES: CC1C(CC#C)C1C=O
Rotational constants A, B, C (GHz): 1.95177, 1.27103, 0.88747
Dipole moment mu (Debye): 3.5141
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1352.2342
Zero-point vibrational energy (Hartree): 0.156408
Internal energy at 0 K (Hartree): -385.853219
Internal energy at 298.15 K (Hartree): -385.84337
Enthalpy at 298.15 K (Hartree): -385.842425
Free energy at 298.15 K (Hartree): -385.888581
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1889.8901906061
Atomization energy at 298.15 K (kcal/mol): -1900.5973766731
Atomization enthalpy at 298.15 K (kcal/mol): -1911.265657182
Atomization free energy at 298.15 K (kcal/mol): -1762.8252656871