Molecule SMILES: CC1CC1C#CC=O
Rotational constants A, B, C (GHz): 5.41077, 0.87817, 0.80507
Dipole moment mu (Debye): 4.6247
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1393.094
Zero-point vibrational energy (Hartree): 0.128625
Internal energy at 0 K (Hartree): -346.576163
Internal energy at 298.15 K (Hartree): -346.567482
Enthalpy at 298.15 K (Hartree): -346.566538
Free energy at 298.15 K (Hartree): -346.610358
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1620.2257279641
Atomization energy at 298.15 K (kcal/mol): -1628.9995588021
Atomization enthalpy at 298.15 K (kcal/mol): -1637.890106314
Atomization free energy at 298.15 K (kcal/mol): -1514.9265802191