Molecule SMILES: CC1(CC(C1)C#C)C=O
Rotational constants A, B, C (GHz): 3.95612, 0.8962, 0.83034
Dipole moment mu (Debye): 2.113
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1411.7058
Zero-point vibrational energy (Hartree): 0.156477
Internal energy at 0 K (Hartree): -385.861232
Internal energy at 298.15 K (Hartree): -385.851765
Enthalpy at 298.15 K (Hartree): -385.850821
Free energy at 298.15 K (Hartree): -385.895691
Heat capacity at 298.15 K (cal/mol K): 35.159
Atomization energy at 0 K (kcal/mol): -1894.918420223
Atomization energy at 298.15 K (kcal/mol): -1905.8653147281
Atomization enthalpy at 298.15 K (kcal/mol): -1916.534222746
Atomization free energy at 298.15 K (kcal/mol): -1767.2868546771