Molecule SMILES: CCC(O)C#CC(C)C
Rotational constants A, B, C (GHz): 3.65226, 0.59166, 0.56652
Dipole moment mu (Debye): 1.8293
Isotropic polarizability alpha (Bohr^3): 92.73
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 2127.5489
Zero-point vibrational energy (Hartree): 0.202469
Internal energy at 0 K (Hartree): -388.275163
Internal energy at 298.15 K (Hartree): -388.263392
Enthalpy at 298.15 K (Hartree): -388.262448
Free energy at 298.15 K (Hartree): -388.314399
Heat capacity at 298.15 K (cal/mol K): 41.477
Atomization energy at 0 K (kcal/mol): -2153.9786082741
Atomization energy at 298.15 K (kcal/mol): -2167.033933019
Atomization enthalpy at 298.15 K (kcal/mol): -2180.074825057
Atomization free energy at 298.15 K (kcal/mol): -2002.602729677