Molecule SMILES: OC1(CC(C1)C#C)C=O
Rotational constants A, B, C (GHz): 2.87662, 1.21471, 0.98876
Dipole moment mu (Debye): 1.9738
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1198.173
Zero-point vibrational energy (Hartree): 0.133351
Internal energy at 0 K (Hartree): -421.791816
Internal energy at 298.15 K (Hartree): -421.782985
Enthalpy at 298.15 K (Hartree): -421.78204
Free energy at 298.15 K (Hartree): -421.825362
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1715.0260226301
Atomization energy at 298.15 K (kcal/mol): -1724.5942798621
Atomization enthalpy at 298.15 K (kcal/mol): -1734.076568361
Atomization free energy at 298.15 K (kcal/mol): -1599.936479467